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 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.

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 4-Fluoro-N-(4-hydroxybenzylidene)aniline

2014 ◽  
Vol 70 (8) ◽  
pp. o860-o860
Author(s):  
L. Jothi ◽  
G. Anuradha ◽  
G. Vasuki ◽  
R. Ramesh Babu ◽  
K. Ramamurthi
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Schiff Bases ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Axis Direction ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings

In the title compound, C13H10FNO, the benzene ring planes are inclined at an angle of 50.52 (8)°. A characteristic of aromatic Schiff bases withN-aryl substituents is that the terminal phenyl rings are twisted relative to the plane of the HC=N link between them. In this case, the HC=N unit makes dihedral angles of 10.6 (2) and 40.5 (2)° with the hydroxybenzene and flurobenzene rings, respectively. In the crystal, O—H...N and C—H...F hydrogen bonds lead to the formation of chains along thec-andb-axis directions, respectively. C—H...π contacts link molecules alongaand these contacts combine to generate a three-dimensional network with molecules stacked along theb-axis direction.

Two polymorphs of 2-ethyl-3-hydroxy-6-methylpyridinium hydrogenN-acetyl-L-glutamate from powder diffraction data

2013 ◽  
Vol 69 (12) ◽  
pp. 1549-1552 ◽  
Author(s):  
Vladimir V. Chernyshev ◽  
Sergey Y. Efimov ◽  
Ksenia A. Paseshnichenko ◽  
Andrey A. Shiryaev
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Powder Diffraction Data ◽  
Screw Axis ◽  
Dimensional Network ◽  
Polymorphic Modifications

The title salt, C8H12NO+·C7H10NO5−, crystallizes in two polymorphic modifications,viz.monoclinic (M) and orthorhombic (O). The crystal structures of both polymorphic modifications have been established from laboratory powder diffraction data. The crystal packing motifs in the two polymorphs are different, but the conformations of the anions are generally similar. InM, the anions are linked by pairs of hydrogen bonds of the N—H...O and O—H...O types into chains along theb-axis direction, and neighbouring molecules within the chain are related by the 21screw axis. The cations link these chainsviaO—H...O and N—H...O hydrogen bonds into layers parallel to (001). InO, the anions are linked by O—H...O hydrogen bonds into helices along [001], and neighbouring molecules within the helix are related by the 21screw axis. The neighbouring helical turns are linked by N—H...O hydrogen bonds. The cations link the helicesviaO—H...O and N—H...O hydrogen bonds, thus forming a three-dimensional network.

scholarly journals 2-({4-[4-(1H-Benzimidazol-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}methoxy)ethanol

2012 ◽  
Vol 68 (6) ◽  
pp. o1908-o1908 ◽  
Author(s):  
Abdelaaziz Ouahrouch ◽  
Moha Taourirte ◽  
Hassan B. Lazrek ◽  
Jan W. Bats ◽  
Joachim W. Engels
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Axis Direction ◽  
Dimensional Network ◽  
Title Molecule

In the title molecule, C18H17N5O2, the dihedral angle between the benzene plane and the benzimidazole plane is 19.8 (1)° and the angle between the benzene plane and the triazole plane is 16.7 (1)°. In the crystal, molecules are connected by O—H...N hydrogen bonds, forming zigzag chains along the c-axis direction. The chains are connected by bifurcated N—H...(N,N) hydrogen bonds into layers parallel to (100). These layers are connected along the a-axis direction by weak C—H...O contacts, forming a three-dimensional network.

scholarly journals Ethylammonium hydrogen oxalate–oxalic acid (2/1)

IUCrData ◽  
2019 ◽  
Vol 4 (5) ◽  
Author(s):  
Assane Toure ◽  
Cheikh Abdoul Khadir Diop ◽  
Libasse Diop ◽  
Laurent Plasseraud ◽  
Hélène Cattey
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Oxalic Acid ◽  
Three Dimensional ◽  
Molar Ratio ◽  
Axis Direction ◽  
Dimensional Network

The reaction between ethylamine and oxalic acid in water in a 1:1 molar ratio afforded the title salt, C2H8N+·C2HO4 −·0.5C2H2O4. The hydrogen oxalate anions interact through hydrogen bonding and are organized into a chains propagating along the c-axis direction. The chains are connected to the neighbouring cations and oxalic acid molecules by N—H...O and O—H...O hydrogen bonds and N...O dipole–dipole contacts, leading to a supramolecular three-dimensional network.

scholarly journals Bis(4-hydroxy-N,N-di-n-propyltryptammonium) fumarate tetrahydrate

IUCrData ◽  
2019 ◽  
Vol 4 (11) ◽  
Author(s):  
Andrew R. Chadeayne ◽  
Duyen N. K. Pham ◽  
James A. Golen ◽  
David R. Manke
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Dimensional Network

The title compound (systematic name: bis{[2-(4-hydroxy-1H-indol-3-yl)ethyl]bis(propan-2-yl)azanium} but-2-enedioate tetrahydrate), 2C16H25N2O+·C4H2O4 2−·4H2O, has a singly protonated DPT cation, one half of a fumarate dianion (completed by a crystallographic centre of symmetry) and two water molecules of crystallization in the asymmetric unit. A series of N—H...O and O—H...O hydrogen bonds form a three-dimensional network in the solid state.

scholarly journals Crystal structure of 4-methyl-N-(4-methylbenzyl)benzenesulfonamide

2020 ◽  
Vol 76 (2) ◽  
pp. 235-238
Author(s):  
Brock A. Stenfors ◽  
Richard J. Staples ◽  
Shannon M. Biros ◽  
Felix N. Ngassa
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Substitution Reaction ◽  
Three Dimensional ◽  
Aromatic Rings ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C ◽  
Dimensional Network

The title compound, C15H17NO2S, was synthesized via a substitution reaction between 4-methylbenzylamine and p-toluenesulfonyl chloride. In the crystal, N—H...O hydrogen bonds link the molecules, forming ribbons running along the b-axis direction. One of the aromatic rings hosts two intermolecular C—H...π interactions that link these hydrogen-bonded ribbons into a three-dimensional network.

Crystal structures of two 4-bromopyrazole derivatives

1999 ◽  
Vol 214 (4) ◽  
Author(s):  
C. Foces-Foces ◽  
A. L. Llamas-Saiz ◽  
J. Elguero
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Three Dimensional ◽  
Intermolecular Hydrogen Bonds ◽  
Dimensional Network

AbstractThe crystal structures of 4-bromopyrazole and 3,5-dimethyl-4-bromopyrazole have been determined. The molecules are linked by N–H···N intermolecular hydrogen bonds giving rise to trimers and catemers, which are in turn connected by weak C–H···Br contacts to form a three-dimensional network.

scholarly journals Tetrakis(2-amino-5-chloropyridinium) dihydrogen cyclohexaphosphate

2014 ◽  
Vol 70 (3) ◽  
pp. o342-o343 ◽  
Author(s):  
Ahmed Hamdi ◽  
Lamia Khederi ◽  
Mohamed Rzaigui
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Organic Cations ◽  
Inversion Symmetry ◽  
Axis Direction ◽  
Dimensional Network ◽  
Anion Form

In the crystal structure of the title compound, 4C5H6ClN2+·H2P6O184−, the [H2P6O18]4−anions are interconnected by O—H...O hydrogen bonds, leading to the formation of infinite ribbons extending along thea-axis direction. These ribbons are linked to the organic cations,viaN—H...O and C—H...O hydrogen bonds, into a three-dimensional network. The six P atoms of the [H2P6O18]4−anion form a chair conformation. The complete cyclohexaphosphate anion is generated by inversion symmetry.

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