Information card for entry 1546488

Structure parameters

• Common name: Nicotinamide + mToluic Acid from EtOH
• Formula: C22 H22 N2 O5
• Calculated formula: C22 H22 N2 O5
• SMILES: c1ncccc1C(=O)N.c1ccc(cc1C(=O)O)C.c1ccc(cc1C(=O)O)C
• 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: 10.878 ± 0.003 Å
• b: 12.704 ± 0.004 Å
• c: 15.328 ± 0.005 Å
• α: 90°
• β: 107.034 ± 0.009°
• γ: 90°
• Cell volume: 2025.3 ± 1.1 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1629
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No