Information card for entry 7204796

Structure parameters

• Common name: 3-nitrobenzoic acid, isonicotinamide
• Chemical name: 3-nitrobenzoic acid, isonicotinamide
• Formula: C13 H11 N3 O5
• Calculated formula: C13 H11 N3 O5
• SMILES: n1ccc(cc1)C(=O)N.OC(=O)c1cc(ccc1)N(=O)=O
• Title of publication: Heteromeric intermolecular interactions as synthetic tools for the formation of binary co-crystals
• Authors of publication: Christer B. Aakeröy; John Desper; Brian A. Helfrich
• Journal of publication: CrystEngComm
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 19 - 24
• a: 5.9827 ± 0.0004 Å
• b: 9.1713 ± 0.0008 Å
• c: 12.1893 ± 0.0008 Å
• α: 84.149 ± 0.005°
• β: 77.407 ± 0.006°
• γ: 74.927 ± 0.005°
• Cell volume: 629.54 ± 0.08 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.1089
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.787
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No