scholarly journals Crystal structure of the co-crystal salt 2-amino-6-bromopyridinium 2,3,5,6-tetrafluorobenzoate

2019 ◽  
Vol 75 (2) ◽  
pp. 284-287
Author(s):  
Eric Bosch
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Asymmetric Unit ◽  
Pyridinium Cation ◽  
Amine Hydrogen ◽  
Benzoate Anion ◽  
Oxygen Atoms ◽  
Hydrogen Bonded

The asymmetric unit of the co-crystal salt 2-amino-6-bromopyridinium 2,3,5,6-tetrafluorobenzoate, C5H6BrN2 +·C7HF4O2 −, contains one pyridinium cation and one benzoate anion. In the crystal, the aminopyridinium cationic unit forms two hydrogen bonds to the benzoate oxygen atoms in an R 2 2(8) motif. Two pyridinium benzoate units are hydrogen bonded through self-complementary hydrogen bonds between the second amine hydrogen and a carboxylate O with a second R 2 2(8) motif to form a discrete hydrogen-bonded complex containing two 2-amino-6-bromopyridinium moieties and two 2,3,5,6-tetrafluorobenzoate moieties. The 2-amino-6-bromopyridinium moieties π-stack in a head-to-tail mode with a centroid–centroid separation of 3.7227 (12) Å and adjacent tetrafluorobenzoates also π-stack in a head-to-tail mode with a centroid–centroid separation of 3.6537 (13) Å.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium 4-methylbenzenesulfonate

2018 ◽  
Vol 74 (8) ◽  
pp. 1159-1162
Author(s):  
Ramalingam Sangeetha ◽  
Kasthuri Balasubramani ◽  
Kaliyaperumal Thanigaimani ◽  
Savaridasson Jose Kavitha
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Graph Set ◽  
Molecular Salt ◽  
Sulfonate Anion ◽  
Hydrogen Bonded

In the title molecular salt, C9H10N5 +·C7H7O3S−, the asymmetric unit consists of a 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methylbenzenesulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of intermolecular N—H...O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R 2 2(8) graph-set notation. The inversion-related molecules are further linked by four N—H...O intermolecular interactions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R 2 2(8), R 4 2(8) and R 2 2(8) ring motifs. The centrosymmetrically paired cations form R 2 2(8) ring motifs through base-pairing via N—H...N hydrogen bonds. In addition, another R 3 3(10) motif is formed between centrosymetrically paired cations and a sulfonate anion via N—H...O hydrogen bonds. The crystal structure also features weak S=O...π and π–π interactions. Hirshfeld surface and fingerprint plots were employed in order to further study the intermolecular interactions.

scholarly journals Crystal structure ofcatena-poly[[[bis(pyridine-4-carbothioamide-κN1)cadmium]-di-μ-thiocyanato-κ2N:S;κ2S:N] methanol disolvate]

2016 ◽  
Vol 72 (3) ◽  
pp. 370-373 ◽  
Author(s):  
Tristan Neumann ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Methanol Molecule ◽  
Donor Group ◽  
Asymmetric Unit ◽  
Thiocyanate Anion ◽  
Anionic Ligands ◽  
Hydrogen Bonded

The asymmetric unit of the polymeric title compound, {[Cd(NCS)2(C6H6N2S)]·2CH3OH}n, consists of one cadmium(II) cation that is located on a centre of inversion as well as one thiocyanate anion, one pyridine-4-carbothioamide ligand and one methanol molecule in general positions. The CdIIcations are octahedrally coordinated by the pyridine N atom of two pyridine-4-carbothioamide ligands and by the S and N atoms of four thiocyanate anions and are linked into chains along [010] by pairs of anionic ligands. These chains are further linked into layers extending along (201) by intermolecular N—H...O and O—H...S hydrogen bonds. One of the amino H atoms of the pyridine-4-carbothioamide ligand is hydrogen-bonded to the O atom of a methanol molecule, and a symmetry-related methanol molecule is the donor group to the S atom of another pyridine-4-carbothioamide ligand whereby each of the pyridine-4-carbothioamide ligands forms two pairs of centrosymmetric N—H...S and O—H...S hydrogen bonds. The methanol molecules are equally disordered over two orientations.

scholarly journals Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate

2016 ◽  
Vol 72 (6) ◽  
pp. 861-863 ◽  
Author(s):  
Ping Su ◽  
Xue-gang Song ◽  
Ren-qiang Sun ◽  
Xing-man Xu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Organic Salt ◽  
Asymmetric Unit ◽  
Molecular Salt ◽  
Hydrogen Bonded

The asymmetric unit of the title organic salt [systematic name: 1H-pyrazol-2-ium 2,4,6-trinitrophenolate–1H-pyrazole (1/1)], H(C3H4N2)2+·C6H2N3O7−, consists of one picrate anion and one hydrogen-bonded dimer of a pyrazolium monocation. The H atom involved in the dimer N—H...N hydrogen bond is disordered over both symmetry-unique pyrazole molecules with occupancies of 0.52 (5) and 0.48 (5). In the crystal, the component ions are linked into chains along [100] by two different bifurcated N—H...(O,O) hydrogen bonds. In addition, weak C—H...O hydrogen bonds link inversion-related chains, forming columns along [100].

scholarly journals 2,2′-(Piperazine-1,4-diyl)diethanaminium dibenzoate

2012 ◽  
Vol 68 (8) ◽  
pp. o2389-o2389
Author(s):  
Ignacy Cukrowski ◽  
Adedapo S. Adeyinka ◽  
David C. Liles
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Two Component ◽  
Anions And Cations ◽  
Benzoate Anion

The asymmetric unit of the title salt C8H22N42+·2C7H5O2−, comprises two independent pairs of half a 2,2′-(piperazine-1,4-diyl)diethanaminium dication plus a benzoate anion. The dications are symmetrical and lie across crystallographic centres of inversion. The crystal structure was refined as a two-component pseudo-merohedral twin using the twin law 001 0-10 100 [he domain fractions are 0.8645 (8) and 0.1355 (8)]. The anions and cations are linked by N—H...O hydrogen bonds and weak N—H...O intermolecular interactions to form infinite two-dimensional networks parallel to [101]. The conformation adopted by the cation in the crystal structure is very similar to that adopted by the same cation in the structures of the 2-hydroxybenzoate [Cukrowskiet al.(2012).Acta Cryst, E68, o2387], the nitrate and the tetrahydrogen pentaborate salts.

Crystal Structure Studies on Arylsulphonamides and N-Chloro-Arylsulphonamides

2007 ◽  
Vol 62 (7-8) ◽  
pp. 417-424
Author(s):  
Basavalinganadoddy Thimme Gowda ◽  
Sabine Foro ◽  
Jozef Kožíšek ◽  
Hartmut Fuess ◽  
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Sodium Salt ◽  
Molecular Geometry ◽  
Asymmetric Unit ◽  
Sodium Salts ◽  
Lattice Constants ◽  
Oxygen Atoms

The effect of ring substitution and N-chlorination on the molecular geometry of arylsulphonamides and N-chloro-arylsulphonamides have been studied by determining the crystal structures of 2-methyl- 4-chloro-benzenesulphonamide (2M4CBSA) and the sodium salt of N-chloro-2-methyl-4-chlorobenzenesulphonamide (NaNC2M4CBSA). The results are analyzed along with the crystal structures of benzenesulphonamide, 4-methyl-benzenesulphonamide and 4-chloro-benzenesulphonamide. The crystal structure of NaNC2M4CBSA has also been compared and correlated with the crystal structures of the above compounds and those of the sodium salts of N-chloro-benzenesulphonamide, Nchloro- 4-methyl-benzenesulphonamide, N-chloro-4-chloro-benzenesulphonamide and N-chloro-2,4- dichloro-benzenesulphonamide. The crystal system, space group, formula units and lattice constants in Å of the new structures are: 2M4CBSA: triclinic, P1, Z = 4, a = 7.9030(10), b = 8.6890(10), c = 13.272(2), α = 100.680(10)°, β = 98.500(10)°, γ = 90.050(10)°; NaNC2M4CBSA: monoclinic, C2/c, Z =4, a = 10.9690(10), b = 6.7384(6), c = 30.438(2), β = 98.442(7)°. The structure of 2M4CBSA is quite complex with four molecules in its asymmetric unit. The S-N bond length slightly decreases with substitution of electron-withdrawing groups, while the effect is more pronounced with disubstitution. The structure of NaNC2M4CBSA confirms that there is no interaction between nitrogen and sodium, and Na+ is attached to one of the sulphonyl oxygen atoms. The Na+ coordination sphere involves oxygen atoms from water moleculess of crystallization and neighbouring molecules. The S-N distance of 1.586 Å for the compound is consistent with a S-N double bond. The molecules are held together by hydrogen bonds with distances varying from 2.12 to 2.85 Å.

scholarly journals Crystal structure of bis[1-(4-bromobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ2S,S′)nickelate(II)

2014 ◽  
Vol 70 (12) ◽  
pp. m395-m396
Author(s):  
Dong Zeng ◽  
Shui-Bin Yang ◽  
Zheng-Fang Tian
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Asymmetric Unit ◽  
Coordination Environment ◽  
Pyridinium Cation ◽  
Square Planar ◽  
Benzene Rings

The asymmetric unit of the title salt, (C12H11BrN)2[Ni(C4N2S2)2], consists of one 1-(4-bromobenzyl)pyridinium cation and one half of a complex [Ni(mnt)2]2−(mnt2−is the maleonitriledithiolate dianion). The Ni2+ion is located on an inversion centre and is coordinated by four S atoms from two mnt2−ligands, exhibiting a square-planar coordination environment. In the cation, the planes of the pyridinium and benzene rings make a dihedral angle of 69.86 (19)°. The cations and anions are alternately arranged in layers parallel to (001) and are held together by non-classical C—H...N hydrogen bonds.

scholarly journals Crystal structure of the BaII-based CoII-containing one-dimensional coordination polymer poly[[aqua{μ4-2,2′-[(4,10-dimethyl-1,4,7,10-tetraazacyclododecane-1,7-diyl)bis(methylidene)]bis(4-oxo-4H-pyran-3-olato)}perchloratocobaltbarium] perchlorate]

2017 ◽  
Vol 73 (12) ◽  
pp. 1806-1811 ◽  
Author(s):  
Paola Paoli ◽  
Eleonora Macedi ◽  
Patrizia Rossi ◽  
Luca Giorgi ◽  
Mauro Formica ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Macrocyclic Ligand ◽  
Asymmetric Unit ◽  
One Dimensional ◽  
Trigonal Prismatic ◽  
Oxygen Atoms

The title compound, {[Ba{Co(H-2L1)}(ClO4)(H2O)]ClO4}n,L1 =4,10-bis[(3-hydroxy-4-pyron-2-yl)methyl]-1,7-dimethyl-1,4,7,10-tetraazacyclododecane, is a one-dimensional coordination polymer. The asymmetric unit consists of a {Ba[Co(H–2L1)](ClO4)(H2O)}+cationic fragment and a non-coordinating ClO4−anion. In the neutral [Co(H–2L1)] moiety, the cobalt ion is hexacoordinated in a trigonal–prismatic fashion by the surrounding N4O2donor set. The Ba2+ion is nine-coordinated and exhibits a distorted [BaO9] monocapped square-antiprismatic geometry, the six oxygen atoms coming from three distinct [Co(H–2L1)] moieties, while the remaining three vertices are occupied by the oxygen atoms of a bidentate perchlorate anion and a water molecule. A barium–μ2-oxygen motif develops along theaaxis, connecting symmetry-related dinuclear BaII–CoIIcationic fragments in a wave-like chain, forming a one-dimensional metal coordination polymer. Non-coordinating ClO4−anions are located in the space between the chains. Weak C—H...O hydrogen bonds involving both coordinating and non-coordinating perchlorate anions build the whole crystal architecture. To our knowledge, this is the first example of a macrocyclic ligand forming a BaII-based one-dimensional coordination polymer, containing CoIIions surrounded by a N4O2donor set.

scholarly journals Crystal structure of the co-crystal butylparaben–isonicotinamide (1/1)

2016 ◽  
Vol 72 (1) ◽  
pp. 53-55 ◽  
Author(s):  
Rajni M. Bhardwaj ◽  
Huaiyu Yang ◽  
Alastair J. Florence
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Layered Structure ◽  
Asymmetric Unit ◽  
Title 1 ◽  
Packing Interactions ◽  
Hydrogen Bonded

The title 1:1 co-crystal, C11H14O3·C6H6N2O [systematic name: butyl 4-hydroxybenzoate–isonicotinamide (1/1)], crystallizes with one molecule of butylparaben (BPN) and one molecule of isonicotinamide (ISN) in the asymmetric unit. In the crystal, BPN and ISN molecules form hydrogen-bonded (O—H...N and N—H...O) dimers of paired BPN and ISN molecules. These dimers are further connected to each otherviaN—H...O=C hydrogen bonds, creating ribbons in [011] which further stack along theaaxis to form a layered structure with short C...C contacts of 3.285 (3) Å. Packing interactions within the crystal structure were assessed using PIXEL calculations.

scholarly journals 6-Amino-3,4-dimethyl-1,2,4-triazin-1-ium 2-anilinobenzoate–3-amino-5,6-dimethyl-1,2,4-triazine (1/1)

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Ramalingam Sangeetha ◽  
Kasthuri Balasubramani ◽  
Kaliyaperumal Thanigaimani ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Axis Direction ◽  
Carboxylate Oxygen ◽  
Molecular Salt ◽  
Ring Motif ◽  
Oxygen Atoms ◽  
Hydrogen Bonded

In the title molecular salt, C5H9N4+·C13H10NO2−·C5H8N4, the asymmetric unit consists of a 6-amino-3,4-dimethyl-1,2,4-triazin-1-ium cation, a 2-anilinobenzoate anion and a neutral 3-amino-5,6-dimethyl-1,2,4-triazine molecule. The typical intramolecular N...H—O hydrogen bond is observed in the 2-anilinobenzoate anion. In the crystal, the protonated N atom and the 3-amino group are hydrogen bonded to the carboxylate oxygen atomsviaa pair of N—H...O hydrogen bonds, forming anR22(8) ring motif. These motifs are further linked with adjacent neutral 3-amino-5,6-dimethyl-1,2,4-triazine molecules by N—H...O and N—H...N hydrogen bonds to produce centrosymmetric six-membered units, enclosingR22(8) andR34(9) ring motifs. They are reinforced by a C—H...N hydrogen bond and stack up theb-axis direction.

scholarly journals Crystal structure of 2-(azaniumylmethyl)pyridinium bis(hydrogen squarate)

2017 ◽  
Vol 73 (4) ◽  
pp. 586-589
Author(s):  
Nina Salamzadeh ◽  
Zeynep Demircioglu ◽  
Ufuk Korkmaz ◽  
Orhan Büyükgüngör
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Pyridine Ring ◽  
Pyridine Molecule ◽  
Squaric Acid ◽  
Asymmetric Unit ◽  
Pyridinium Cation ◽  
Compound C

The asymmetric unit of the title compound, C6H10N22+·2C4HO4−, comprises two hydrogen squarate (Hsq−; systematic name: 2-hydroxy-3,4-dioxocyclobutanolate) anions and a 2-(azaniumylmethyl)pyridinium dication. The squaric acid molecules each donate an H atom to the N atoms of the pyridine ring and the aminomethyl units of a 2-(aminomethyl)pyridine molecule, forming the 1:2 salt. The Hsq−anions are linked by strong O—H...O hydrogen bonds and an N—H...O hydrogen bond links the 2-(azaniumylmethyl)pyridinium cation to one of the squaric acid anions. The crystal structure features additional N—H...O and O—H...O hydrogen bonds, π–π stacking and unusual weak C—O...π(ring) interactions.

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