Information card for entry 2240007

Structure parameters

• Chemical name: Bis-(4-dimethylaminopyridinium) bis-(2-nitrobenzoate) trihydrate
• Formula: C14 H18 N3 O5.5
• Calculated formula: C14 H18 N3 O5.5
• SMILES: c1cc(cc[nH+]1)N(C)C.c1(ccccc1N(=O)=O)C(=O)[O-].O.O
• Title of publication: Crystal structure of bis-(4-dimethylaminopyridinium) bis-(2-nitrobenzoate) trihydrate
• Authors of publication: Sivakumar, N.; Muralidharan, S.; Chakkaravarthi, G.; Velmurugan, D.; Anbalagan, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 221 - 223
• a: 7.6163 ± 0.0004 Å
• b: 12.7215 ± 0.0007 Å
• c: 17.3478 ± 0.0009 Å
• α: 108.238 ± 0.001°
• β: 92.247 ± 0.002°
• γ: 101.512 ± 0.001°
• Cell volume: 1554.93 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes