Information card for entry 1546487

Structure parameters

• Common name: Urea and 2-Nitrobenzoic Acid
• Formula: C8 H9 N3 O5
• Calculated formula: C8 H9 N3 O5
• SMILES: C(=O)(N)N.N(=O)(=O)c1cc(ccc1)C(=O)O
• 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: 8.084 ± 0.004 Å
• b: 12.756 ± 0.006 Å
• c: 9.49 ± 0.004 Å
• α: 90°
• β: 93.543 ± 0.012°
• γ: 90°
• Cell volume: 976.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1156
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.2452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No