scholarly journals Pyridinium 3-nitrobenzoate–3-nitrobenzoic acid (1/1)

IUCrData ◽  
2021 ◽  
Vol 6 (6) ◽  
Author(s):  
Alexis Howarth ◽  
Tony J. Barbosa ◽  
Matthias Zeller ◽  
Patrick C. Hillesheim
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Long Range ◽  
Molar Ratio ◽  
Acid Molecule ◽  
Neutralization Reaction ◽  
Pyridinium Cation ◽  
Nitrobenzoic Acid ◽  
Long Range Ordering

The crystal structure of the product of the neutralization reaction between 3-nitrobenzoic acid and pyridine is reported. The entities that crystallized are a pyridinium cation, a 3-nitrobenzoate anion and a 3-nitrobenzoic acid molecule in a 1:1:1 molar ratio, C5H6N+·C7H4NO4 −·C7H5NO4. Distinct sets of hydrogen bonds link the pyridinium and benzoate ions (N—H...O) and the acid and benzoate moieties (O—H...O). The hydrogen bonding along with π–π stacking between the acid and benzoate moieties accounts for the long-range ordering of the crystal.

scholarly journals Quinine dihydrochloride hemihydrate

IUCrData ◽  
2021 ◽  
Vol 6 (4) ◽  
Author(s):  
Grace I. Anderson ◽  
Sophia Bellia ◽  
Matthias Zeller ◽  
Patrick C. Hillesheim ◽  
Arsalan Mirjafari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Double Bond ◽  
Long Range ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Hydrogen Atoms ◽  
Non Covalent Interactions ◽  
Long Range Ordering ◽  
Covalent Interactions

Numerous non-covalent interactions link together discrete molecules in the crystal structure of the title compound, 2C20H26N2O2 2+·4Cl−·H2O {systematic name: 4-[(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)(hydroxy)methyl]-6-methoxyquinolin-1-ium dichloride hemihydrate}. A combination of hydrogen bonding between acidic H atoms and the anions in the asymmetric unit forms a portion of the observed hydrogen-bonded network. π–π interactions between the aromatic portions of the cation appear to play a role in the formation of the long-range ordering. One ethylene double bond was found to be disordered. The disorder extends to the neighboring carbon and hydrogen atoms.

A whole zoo of hydrogen bonds in one crystal structure: tris(isonicotinium) hydrogensulfate sulfate monohydrate

2017 ◽  
Vol 73 (7) ◽  
pp. 525-530 ◽  
Author(s):  
Khai-Nghi Truong ◽  
Niklas Lothmann ◽  
Ulli Englert
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Sulfuric Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Pyridine Ring ◽  
Isonicotinic Acid ◽  
Distance Range ◽  
Pyridinium Cation ◽  
Brönsted Acid

Depending on the reaction partner, the organic ditopic molecule isonicotinic acid (Hina) can act either as a Brønsted acid or base. With sulfuric acid, the pyridine ring is protonated to become a pyridinium cation. Crystallization from ethanol affords the title compound tris(4-carboxypyridinium) hydrogensulfate sulfate monohydrate, 3C6H6NO2 +·HSO4 −·SO4 2−·H2O or [(H2ina)3(HSO4)(SO4)(H2O)]. This solid contains 11 classical hydrogen bonds of very different flavour and nonclassical C—H...O contacts. All N—H and O—H donors find at least one acceptor within a suitable distance range, with one of the three pyridinium H atoms engaged in bifurcated N—H...O hydrogen bonds. The shortest hydrogen-bonding O...O distance is subtended by hydrogensulfate and sulfate anions, viz. 2.4752 (19) Å, and represents one of the shortest hydrogen bonds ever reported between these residues.

scholarly journals Crystal structure of the new hybrid material bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate

2015 ◽  
Vol 71 (11) ◽  
pp. 1384-1387
Author(s):  
Marwen Chouri ◽  
Habib Boughzala
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Room Temperature ◽  
Molar Ratio ◽  
Water Molecules ◽  
Site Symmetry ◽  
Two Dimensional ◽  
Slow Evaporation ◽  
Solution Ph

The title compound bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate, (C6H14N2)2[Bi2Cl10]·2H2O, was obtained by slow evaporation at room temperature of a hydrochloric aqueous solution (pH = 1) containing bismuth(III) nitrate and 1,4-diazabicyclo[2.2.2]octane (DABCO) in a 1:2 molar ratio. The structure displays a two-dimensional arrangement parallel to (100) of isolated [Bi2Cl10]4−bioctahedra (site symmetry -1) separated by layers of organic 1,4-diazoniabicyclo[2.2.2]octane dications [(DABCOH2)2+] and water molecules. O—H...Cl, N—H...O and N—H...Cl hydrogen bonds lead to additional cohesion of the structure.

2-Hydroxy-3-methoxybenzaldehyde (pyridinium-4-ylcarbonyl)hydrazone chloride hemihydrate

2006 ◽  
Vol 62 (5) ◽  
pp. o2043-o2044 ◽  
Author(s):  
Shao-Wen Chen ◽  
Han-Dong Yin ◽  
Da-Qi Wang ◽  
Xia Kong ◽  
Xiao-Fang Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Compound C

The crystal structure of the title compound, C14H14ClN3O3 +·Cl−·0.5H2O, exhibits O—H...O, C—H...O, C—H...Cl, N—H...Cl and O—H...Cl hydrogen bonds. The chloride anions participate in extensive hydrogen bonding with the aminium cations and link molecules through multiple N—H+...Cl− interactions.

Tris(biimidazolato)chromium(III) as a building block for hydrogen-bonded supramolecular assemblies

2006 ◽  
Vol 84 (7) ◽  
pp. 949-959 ◽  
Author(s):  
Letitia M Gruia ◽  
Fernande D Rochon ◽  
André L Beauchamp
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Porous Material ◽  
Intermolecular Interactions ◽  
Long Range ◽  
Building Block ◽  
Benzene Molecule ◽  
Methanol Solution ◽  
Solvent Molecules ◽  
Free Material

The trischelate [Cr(H2biim)3](NO3)3 complex of 2,2′-biimidazole (H2biim) was obtained by reacting CrCl3·3THF with [Ag(H2biim)](NO3) in methanol. In the solvent-free material, each ligand forms two N-H···O bonds to a nitrate ion and generates locally neutral [Cr(H2biim)3](NO3)3 units. A methanol solvate was also obtained in which intermolecular interactions involve optimal use of the hydrogen-bonding ability of the [Cr(H2biim)3]3+ cations, NO3– anions, and methanol molecules. In both cases, there is no long-range regular organization of the complex units. Deprotonation of [Cr(H2biim)3](NO3)3 with NaOCH3 yielded neutral Cr(Hbiim)3. Its powder pattern is similar to that of Ru(Hbiim)3, suggesting that it also consists of mutually perpendicular interlocked honeycomb sheets. Recrystallization by slow diffusion of diisopropyl ether into a methanol solution yielded a porous material of composition Cr(Hbiim)3·2.6C6H14O in which superposed honeycomb sheets create infinite channels (~13 Å diameter) filled with disordered solvent molecules. A totally different structure is adopted by the solvate Cr(Hbiim)3·C6H6·2H2O, where the benzene molecule is encapsulated in a cavity created by five complex molecules.Key words: chromium, biimidazole, supramolecular, crystal structure, hydrogen bonding.

scholarly journals Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate

2016 ◽  
Vol 72 (5) ◽  
pp. 751-755 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Network Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Arsanilic Acid ◽  
Dimensional Network

In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H...O(anion) hydrogen bond, as well as through water O—H...O hydrogen bonds to brucinium and arsanilate ions as well as bridging water O-atom acceptors, giving an overall three-dimensional network structure.

scholarly journals Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitrobenzoate and tetramethylethylenediamine ligands

2021 ◽  
Vol 77 (4) ◽  
pp. 412-415
Author(s):  
Sevgi Kansiz ◽  
Adnan M. Qadir ◽  
Necmi Dege ◽  
Li Yongxin ◽  
Eiad Saif
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Basic Solution ◽  
Two Dimensional ◽  
Nitrobenzoic Acid ◽  
Intermolecular Contacts ◽  
Additional Stabilization

The reaction of copper(II) sulfatepentahydrate with 2-nitrobenzoic acid and N,N,N′,N′-tetramethylethylenediamine (TMEDA) in basic solution produces the complex bis(2-nitrobenzoato-κO)(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)copper(II), [Cu(C7H4NO4)2(C6H16N2)] or [Cu(2-nitrobenzoate)2(tmeda)]. Each carboxylate group of the 2-nitrobenzoate ligand is coordinated by CuII atom in a monodentate fashion and two TMEDA ligand nitrogen atoms are coordinate by the metal center, giving rise to a distorted square-planar coordination environment. In the crystal, metal complexes are linked by centrosymmetric C—H...O hydrogen bonds, forming ribbons via a R 2 2(10) ring motif. These ribbons are linked by further C—H...O hydrogen bonds, leading to two-dimensional hydrogen-bonded arrays parallel to the bc plane. Weak π–π stacking interactions provide additional stabilization of the crystal structure. Hirshfeld surface analysis, dnorm and two-dimensional fingerprint plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure. The major interactions of the complex are O...H/H...O (44.9%), H...H (34%) and C...H (14.5%).

scholarly journals Crystal structure of 2-hydroxy-2-phenylacetophenone oxime

2021 ◽  
Vol 77 (1) ◽  
pp. 66-69
Author(s):  
Nurcan Akduran
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Oxime Group ◽  
Phenyl Rings ◽  
Ring Interaction ◽  
Van Der Waals Contacts

The title compound [systematic name: 2-(N-hydroxyimino)-1,2-diphenylethanol], C14H13NO2, consists of hydroxy phenylacetophenone and oxime units, in which the phenyl rings are oriented at a dihedral angle of 80.54 (7)°. In the crystal, intermolecular O—HOxm...NOxm, O—HHydr...OHydr, O—H′Hydr...OHydr and O—HOxm...OHydr hydrogen bonds link the molecules into infinite chains along the c-axis direction. π–π contacts between inversion-related of the phenyl ring adjacent to the oxime group have a centroid–centroid separation of 3.904 (3) Å and a weak C—H...π(ring) interaction is also observed. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (58.4%) and H...C/C...H (26.4%) contacts. Hydrogen bonding and van der Waals contacts are the dominant interactions in the crystal packing.

4-Oxo-2,3,5,6-tetraphenylpiperidine-1-carbonitrile ethyl acetate hemisolvate

2006 ◽  
Vol 62 (4) ◽  
pp. o1295-o1297
Author(s):  
J. Suresh ◽  
V. P. Alex Raja ◽  
S. Natarajan ◽  
S. Perumal ◽  
A. Mostad ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Ethyl Acetate ◽  
Title Compound ◽  
Chair Conformation ◽  
Compound C ◽  
Phenyl Rings ◽  
Space Filler ◽  
Acetate Molecule

In the title compound, C30H24N2O·0.5C4H8O2, the piperidone ring adopts the chair conformation and all the phenyl rings are equatorially oriented. The ethyl acetate molecule is present as a space filler and does not participate in the hydrogen-bonding network. The crystal structure is stabilized through C—H...N and C—H...O hydrogen bonds. No significant C—H...π and π–π interactions are observed.

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