Information card for entry 1546491

Structure parameters

• Common name: Urea + 2Nitrobenzoic Acid from MecN
• Formula: C15 H14 N4 O9
• Calculated formula: C15 H14 N4 O9
• SMILES: c1cccc(c1C(=O)O)N(=O)=O.C(=O)(N)N.c1cccc(c1C(=O)O)N(=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: 11.8242 ± 0.0018 Å
• b: 10.035 ± 0.0015 Å
• c: 15.06 ± 0.002 Å
• α: 90°
• β: 104.953 ± 0.002°
• γ: 90°
• Cell volume: 1726.4 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No