scholarly journals Different packing motifs in the crystal structures of three molecular salts containing the 2-amino-5-carboxyanilinium cation: C7H9N2O2 +·Cl−, C7H9N2O2 +·Br− and C7H9N2O2 +·NO3 −·H2O

2020 ◽  
Vol 76 (4) ◽  
pp. 527-533 ◽  
Author(s):  
Edson T. Mukombiwa ◽  
William T A Harrison
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Three Dimensional ◽  
Chloride Ion ◽  
Chloride Ions ◽  
Organic Cations ◽  
Water Molecules ◽  
Dimensional Network ◽  
Molecular Salts

The syntheses and crystal structures of three molecular salts of protonated 3,4-diaminobenzoic acid, viz. 2-amino-5-carboxyanilinium chloride, C7H9N2O2 +·Cl−, (I), 2-amino-5-carboxyanilinium bromide, C7H9N2O2 +·Br−, (II), and 2-amino-5-carboxyanilinium nitrate monohydrate, C7H9N2O2 +·NO3 −·H2O, (III), are described. The cation is protonated at the meta-N atom (with respect to the carboxy group) in each case. In the crystal of (I), carboxylic acid inversion dimers linked by pairwise O—H...O hydrogen bonds are seen and each N—H group forms a hydrogen bond to a chloride ion to result in (100) undulating layers of chloride ions bridged by the inversion dimers into a three-dimensional network. The extended structure of (II) features O—H...Br, N—H...Br and N—H...O hydrogen bonds: the last of these generates C(7) chains of cations. Overall, the packing in (II) features undulating (100) sheets of bromide ions alternating with the organic cations. Intermolecular interactions in the crystal of (III) include O—H...O, O—H...(O,O), N—H...O, N—H...N and O—H...N links. The cations are linked into (001) sheets, and the nitrate ions and water molecules form undulating chains. Taken together, alternating (001) slabs of organic cations plus anions/water molecules result. Hirshfeld surfaces and fingerprint plots were generated to give further insight into the intermolecular interactions in these structures. The crystal used for the data collection of (II) was twinned by rotation about [100] in reciprocal space in a 0.4896 (15):0.5104 (15) ratio.

scholarly journals 1-(4-Hydroxyphenyl)piperazine-1,4-diium tetrachloridocobalt(II) monohydrate

2014 ◽  
Vol 70 (2) ◽  
pp. m75-m75 ◽  
Author(s):  
Marwa Mghandef ◽  
Habib Boughzala
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Organic Cations ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Hybrid Compound ◽  
Organic Hybrid ◽  
Compound C ◽  
Dimensional Network

The asymmetric unit of the title inorganic–organic hybrid compound, (C10H16N2O)[CoCl4]·H2O, consists of a tetrahedral [CoCl4]2−anion, together with a [C10H18N2O]2+cation and a water molecule. Crystal cohesion is achieved through N—H...Cl, O—H...Cl and N—H...O hydrogen bonds between organic cations, inorganic anions and the water molecules, building up a three-dimensional network.

scholarly journals Crystal structures of (E)-(3-ethyl-1-methyl-2,6-diphenylpiperidin-4-ylidene)amino phenyl carbonate and (E)-(3-isopropyl-1-methyl-2,6-diphenylpiperidin-4-ylidene)amino phenyl carbonate

2014 ◽  
Vol 70 (10) ◽  
pp. 199-202 ◽  
Author(s):  
B. Raghuvarman ◽  
R. Sivakumar ◽  
V. Thanikachalam ◽  
S. Aravindhan
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Three Dimensional ◽  
Piperidine Ring ◽  
Dihedral Angles ◽  
Π Interactions ◽  
Dimensional Network ◽  
Phenyl Rings

In the title compounds, C27H28N2O3, (I), and C28H30N2O3, (II), the conformation about the C=N bond isE. The piperidine rings adopt chair conformations with the attached phenyl rings almost normal to their mean planes, the dihedral angles being 85.82 (8) and 85.84 (7)° in (I), and 87.98 (12) and 86.42 (13)° in (II). The phenyl rings are inclined to one another by 52.87 (8)° in (I) and by 60.51 (14)° in (II). The main difference in the conformation of the two compounds is the angle of inclination of the phenoxycarbonyl ring to the piperidine ring mean plane. In (I), these two planes are almost coplanar, with a dihedral angle of 2.05 (8)°, while in (II), this angle is 45.24 (13)°. In the crystal of (I), molecules are linked by C—H...O hydrogen bonds, forming inversion dimers withR22(14) loops. The dimers are linkedviaC—H...π interactions forming a three-dimensional network. In the crystal of (II), there are no significant intermolecular interactions present.

Orthoamide und Iminiumsalze, LXX [1]. Zur Fixierung vonKohlendioxid mit organischen Basen (Teil 1) – Reaktionen von Diaminen mit Kohlendioxid / Orthoamides and Iminium Salts, LXX [1]. Capturing of Carbon Dioxide with Organic Bases (Part 1) – Reactions of Diamines with Carbon Dioxide

2011 ◽  
Vol 66 (2) ◽  
pp. 164-176
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Carbon Dioxide ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Three Dimensional ◽  
Water Molecules ◽  
Intermolecular Hydrogen Bonds ◽  
Crystal Water ◽  
Organic Bases ◽  
Dimensional Network ◽  
Carbamate Group

The alkylammonium alkylcarbamates 2, 4a,b, 14 were prepared from the amines 1, 3a,b, 13 and CO2. The crystal structures of 2 and 4b show carbamate anions, which are connected by N-H···O hydrogen bonds to form centrosymmetric dimers. The zwitterionic carbamates 7a,b, 8a,b and 11 are formed in the reactions of the diamines 6a,b and 10 with CO2. The crystal structures of 7a and 8b show strong intermolecular hydrogen bonds involving water molecules, the ammonium and the carbamate groups. In these compounds the molecules are interconnected in an extended two- or three-dimensional network. Due to the absence of crystal water molecules, the structure of 11 contains intermolecular hydrogen bonds involving the ammonium and the carbamate group in double-stranded chains. The diamines 17a,b react with CO2 to give the zwitterionic carbamates 18a,b.

catena-Poly[1,4-dihydroxy-1,4-diazoniabicyclo[2.2.2]octane [aquatri-μ-chlorido-trichloridodicuprate(II)]]

2013 ◽  
Vol 69 (4) ◽  
pp. 380-383 ◽  
Author(s):  
Wei-Qiang Liao ◽  
Qin-Qin Zhou ◽  
Yi Zhang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Chloride Ion ◽  
Distinct Type ◽  
Chloride Ions ◽  
Organic Cations ◽  
Two Dimensional ◽  
One Dimensional ◽  
Compound C

The title compound, {(C6H14N2O2)[Cu2Cl6(H2O)]}n, consists of 1,4-dihydroxy-1,4-diazoniabicyclo[2.2.2]octane dications and one-dimensional inorganic anionic {[Cu2Cl6(H2O)]2−}nchains in which both five-coordinate [CuCl3(H2O)]−and five-coordinate [CuCl3]−units exist. These two distinct type of unit are linked together by one chloride ion and are bridged across centres of inversion to further units of their own type through two chloride ions, giving rise to novel polymeric zigzag chains parallel to thecaxis. The chains are connected by O—H...Cl hydrogen bonds to produceR24(16) ring motifs, resulting in two-dimensional layers parallel to theacplane. These layers are linked into a three-dimensional framework with the organic cationsviaO—H...Cl hydrogen bonds. Hydrogen bonding between the chains, and between the chains and the organic cations, provides stability to the crystal structure.

scholarly journals Crystal structure, Hirshfeld surface analysis and physicochemical characterization of bis[4-(dimethylamino)pyridinium] di-μ-chlorido-bis[dichloridomercurate(II)]

2019 ◽  
Vol 75 (11) ◽  
pp. 1600-1606 ◽  
Author(s):  
Fatma Garci ◽  
Hela Ferjani ◽  
Hammouda Chebbi ◽  
Mariem Ben Jomaa ◽  
Mohamed Faouzi Zid
Keyword(s):  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Three Dimensional ◽  
Physicochemical Characterization ◽  
Organic Cations ◽  
Pyridyl Ring ◽  
Absorption Bands ◽  
Visible Absorption ◽  
Dimensional Network ◽  
Pyridinium Cations

The title molecular salt, (C7H11N2)2[Hg2Cl6], crystallizes with two 4-(dimethylamino)pyridinium cations (A and B) and two half hexachloridodimercurate(II) anions in the asymmetric unit. The organic cations exhibit essentially the same features with an almost planar pyridyl ring (r.m.s. deviations of 0.0028 and 0.0109 Å), which forms an inclined dihedral angle with the dimethyamino group [3.06 (1) and 1.61 (1)°, respectively]. The dimethylamino groups in the two cations are planar, and the C—N bond lengths are shorter than that in 4-(dimethylamino)pyridine. In the crystal, mixed cation–anion layers lying parallel to the (010) plane are formed through N—H...Cl hydrogen bonds and adjacent layers are linked by C—H...Cl hydrogen bonds, forming a three-dimensional network. The analyses of the calculated Hirshfeld surfaces confirm the relevance of the above intermolecular interactions, but also serve to further differentiate the weaker intermolecular interactions formed by the organic cations and inorganic anions, such as π–π and Cl...Cl interactions. The powder XRD data confirms the phase purity of the crystalline sample. Furthermore, the vibrational absorption bands were identified by IR spectroscopy and the optical properties were studied by using optical UV–visible absorption spectroscopy.

The isotypic hydrogen phosphate and arsenate dihydratesM2HXO4·2H2O (M= Rb, Cs;X= P, As)

2013 ◽  
Vol 70 (1) ◽  
pp. 7-11 ◽  
Author(s):  
Berthold Stöger ◽  
Matthias Weil
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Free Space ◽  
Three Dimensional ◽  
Water Molecules ◽  
Alkaline Metal ◽  
Hydrogen Phosphate ◽  
Dimensional Network ◽  
Medium Strength

The four isotypic alkaline metal monohydrogen arsenate(V) and phosphate(V) dihydratesM2HXO4·2H2O (M= Rb, Cs;X = P, As) [namely dicaesium monohydrogen arsenate(V) dihydrate, Cs2HAsO4·2H2O, dicaesium monohydrogen phosphate(V) dihydrate, Cs2HPO4·2H2O, dirubidium monohydrogen arsenate(V) dihydrate, Rb2HAsO4·2H2O, and dirubidium monohydrogen phosphate(V) dihydrate, Rb2HPO4·2H2O] were synthesized by reaction of an aqueous H3XO4solution with one equivalent of aqueousM2CO3. Their crystal structures are made up of undulating chains extending along [001] of tetrahedral [XO3(OH)]−anions connectedviastrong O—H...O hydrogen bonds. These chains are in turn connected into a three-dimensional networkviamedium-strength hydrogen bonding involving the water molecules. Two crystallographically differentM+cations are located in channels running along [001] or in the free space of the [XO3(OH)]−chains, respectively. They are coordinated by eight and twelve O atoms forming irregular polyhedra. The structures possess pseudosymmetry. Due to the ordering of the protons in the [XO3(OH)]−chains in the actual structures, the symmetry is reduced fromC2/ctoP21/c. Nevertheless, the deviation fromC2/csymmetry is minute.

scholarly journals Crystal structures of the hexafluoridophosphate salts of the isomeric 2-, 3- and 4-cyano-1-methylpyridinium cations and determination of solid-state interaction energies

2018 ◽  
Vol 74 (9) ◽  
pp. 1322-1329
Author(s):  
Joel T. Mague ◽  
Erin Larrabee ◽  
David Olivier ◽  
Francesca Vaccaro ◽  
Kevin E. Riley ◽  
...  
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Density Functional ◽  
Cyano Group ◽  
Three Dimensional ◽  
Axis Direction ◽  
Dimensional Network ◽  
Molecular Salts ◽  
Anion Interaction

The synthesis and crystal structures of the isomeric molecular salts 2-, 3- and 4-cyano-1-methylpyridinium hexafluoridophosphate, C7H7N2 +·PF6 −, are reported. In 2-cyano-1-methylpyridinium hexafluoridophosphate, C—H...F hydrogen bonds form chains extending along the c-axis direction, which are associated through C—H...F hydrogen bonds and P—F...π(ring) interactions into stepped layers. For 3-cyano-1-methylpyridinium hexafluoridophosphate, corrugated sheets parallel to [001] are generated by C—H...F hydrogen bonds and P—F...π(ring) interactions. The sheets are weakly associated by a weak interaction of the cyano group with the six-membered ring of the cation. In 4-cyano-1-methylpyridinium hexafluoridophosphate, C—H...F hydrogen bonds form a more open three-dimensional network in which stacks of cations and of anions are aligned with the b-axis direction. Dispersion-corrected density functional theory (DFT-D) calculations were carried out in order to elucidate some of the energetic aspects of the solid-state structures. The results indicate that the distribution of charge within a molecular ionic cation can play a large role in determining the strength of a cation–anion interaction within a crystal structure. Crystals of 2-cyano-1-methylpyridinium hexafluoridophosphate are twinned by a 180° rotation about the c* axis. The anion in 3-cyano-1-methylpyridinium hexafluoridophosphate is rotationally disordered by 38.2 (1)° in an 0.848 (3):0.152 (3) ratio.

scholarly journals Crystal structures of 6-nitroquinazolin-4(3H)-one, 6-aminoquinazolin-4(3H)-one and 4-aminoquinazoline hemihydrochloride dihydrate

2021 ◽  
Vol 77 (10) ◽  
pp. 989-993
Author(s):  
Kambarali Turgunov ◽  
Mirjalol Ziyadullaev ◽  
Farkhod Khoshimov ◽  
Rikhsiboy Karimov ◽  
Burkhon Elmuradov
Keyword(s):  
Three Dimensional ◽  
Chloride Ion ◽  
Chloride Ions ◽  
Chloride Anion ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Amino Groups ◽  
X Ray ◽  
Dimensional Network ◽  
Hydrogen Bonded

The title compounds, 6-nitroquinazolin-4(3H)-one (C8H5N3O3; I), 6-aminoquinazolin-4(3H)-one (C8H7N3O; II) and 4-aminoquinazolin-1-ium chloride–4-aminoquinazoline–water (1/1/2), (C8H8N3 +·Cl−·C8H7N3·2H2O; III) were synthesized and their structures were determined by single-crystal X-ray analysis. In the crystals of I and II, the quinazoline molecules form hydrogen-bonded dimers via N—H...O interactions. The dimers are connected by weak intermolecular C—H...N and C—H...O hydrogen bonds, forming a layered structure in the case of I. In the crystal of II, N—H...N and C—H...O interactions link the dimers into a three-dimensional network structure. The asymmetric unit of III consists of two quinazoline molecules, one of which is protonated, a chloride ion, and two water molecules. The chloride anion and the water molecules form hydrogen-bonded chains consisting of fused five-membered rings. The protonated and unprotonated quinazolin molecules are linked to the chloride ions and water molecules of the chain by their amino groups.

Crystal structures of tricalcium citrates

2018 ◽  
Vol 33 (2) ◽  
pp. 98-107 ◽  
Author(s):  
James A. Kaduk
Keyword(s):  
Crystal Structures ◽  
Density Functional ◽  
Three Dimensional ◽  
Water Molecules ◽  
Calcium Citrate ◽  
Powder Diffraction Data ◽  
Coordination Polyhedra ◽  
X Ray ◽  
Calcium Supplements ◽  
Dimensional Network

The crystal structures of calcium citrate hexahydrate, calcium citrate tetrahydrate, and anhydrous calcium citrate have been solved using laboratory and synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Both the hexahydrate and tetrahydrate structures are characterized by layers of edge-sharing Ca coordination polyhedra, including triply chelated Ca. An additional isolated Ca is coordinated by water molecules, and two uncoordinated water molecules occur in the hexahydrate structure. The previously reported polymorph of the tetrahydrate contains the same layers, but only two H2O coordinated to the isolated Ca and two uncoordinated water molecules. Anhydrous calcium citrate has a three-dimensional network structure of Ca coordination polyhedra. The new polymorph of calcium citrate tetrahydrate is the major crystalline phase in several commercial calcium supplements.

scholarly journals Crystal structure ofcatena-poly[[diaquabis(4-formylbenzoato-κO1)cobalt(II)]-μ-pyrazine-κ2N:N′]

2015 ◽  
Vol 71 (4) ◽  
pp. 339-341 ◽  
Author(s):  
Gülçin Şefiye Aşkın ◽  
Fatih Çelik ◽  
Nefise Dilek ◽  
Hacali Necefoğlu ◽  
Tuncer Hökelek
Keyword(s):  
Hydrogen Bonds ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Water Molecules ◽  
Carboxylate Group ◽  
Polymeric Compound ◽  
Distorted Octahedral Coordination ◽  
Linear Chains ◽  
Dimensional Network ◽  
Distorted Octahedral

In the title polymeric compound, [Co(C8H5O3)2(C4H4N2)(H2O)2]n, the CoIIatom is located on a twofold rotation axis and has a slightly distorted octahedral coordination sphere. In the equatorial plane, it is coordinated by two carboxylate O atoms of two symmetry-related monodentate formylbenzoate anions and by two N atoms of two bridging pyrazine ligands. The latter are bisected by the twofold rotation axis. The axial positions are occupied by two O atoms of the coordinating water molecules. In the formylbenzoate anion, the carboxylate group is twisted away from the attached benzene ring by 7.50 (8)°, while the benzene and pyrazine rings are oriented at a dihedral angle of 64.90 (4)°. The pyrazine ligands bridge the CoIIcations, forming linear chains running along theb-axis direction. Strong intramolecular O—H...O hydrogen bonds link the water molecules to the carboxylate O atoms. In the crystal, weak O—Hwater...Owaterhydrogen bonds link adjacent chains into layers parallel to thebcplane. The layers are linkedviaC—Hpyrazine...Oformylhydrogen bonds, forming a three-dimensional network. There are also weak C—H...π interactions present.

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