Information card for entry 1546490

Structure parameters

• Common name: Nicotinamide + 2Aminobenzoic Acid from EtOH
• Formula: C13 H13 N3 O3
• Calculated formula: C13 H13 N3 O3
• SMILES: c1(ccccc1C(=O)O)N.c1ncccc1C(=O)N
• Title of publication: Will they co-crystallize?
• Authors of publication: Wicker, Jerome G. P.; Crowley, Lorraine M.; Robshaw, Oliver; Little, Edmund J.; Stokes, Stephen P.; Cooper, Richard I.; Lawrence, Simon E.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 36
• Pages of publication: 5336 - 5340
• a: 10.479 ± 0.002 Å
• b: 4.9873 ± 0.0009 Å
• c: 12.644 ± 0.003 Å
• α: 90°
• β: 109.361 ± 0.005°
• γ: 90°
• Cell volume: 623.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No