Information card for entry 2243152

Structure parameters

• Common name: Nicotinamide benzoic acid
• Chemical name: 2-Chloro-5-nitrobenzoic acid‒nicotinamide (1/1)
• Formula: C13 H10 Cl N3 O5
• Calculated formula: C13 H10 Cl N3 O5
• SMILES: Clc1c(cc(N(=O)=O)cc1)C(=O)O.O=C(N)c1cccnc1
• Title of publication: Crystal structure of a 1:1 cocrystal of nicotinamide with 2-chloro-5-nitrobenzoic acid
• Authors of publication: Bairagi, Keshab M.; Pal, Priyanka; Bhandary, Subhrajyoti; Venugopala, Katharigatta N.; Chopra, Deepak; Nayak, Susanta K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1712 - 1718
• a: 7.4897 ± 0.0001 Å
• b: 26.3607 ± 0.0005 Å
• c: 7.0623 ± 0.0001 Å
• α: 90°
• β: 96.356 ± 0.001°
• γ: 90°
• Cell volume: 1385.77 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes