Information card for entry 7215667

Structure parameters

• Common name: isonicotinamide - 3,5-dinitrobenzoic acid
• Chemical name: 4-Carbamoylpyridinium 3,5-dinitrobenzoate
• Formula: C13 H10 N4 O7
• Calculated formula: C13 H10 N4 O7
• SMILES: O=C(N)c1cc[nH+]cc1.O=N(=O)c1cc(N(=O)=O)cc(C(=O)[O-])c1
• Title of publication: Proton location in acid⋯pyridine hydrogen bonds of multi-component crystals
• Authors of publication: Seaton, Colin C.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5878
• a: 7.2376 ± 0.0006 Å
• b: 8.981 ± 0.0008 Å
• c: 10.8011 ± 0.0008 Å
• α: 87.807 ± 0.007°
• β: 76.086 ± 0.007°
• γ: 87.04 ± 0.007°
• Cell volume: 680.33 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No