Information card for entry 7228447

Structure parameters

• Common name: MC_U co-crystal
• Chemical name: m-cresol_urea
• Formula: C8 H12 N2 O2
• Calculated formula: C8 H12 N2 O2
• SMILES: O=C(N)N.Oc1cc(ccc1)C
• Title of publication: Molecular recognition and self-assembly mechanism of cocrystallization process
• Authors of publication: Wang, Na; Hao, Hongxun; Lu, Haijiao; Xu, Ruilin
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 11.2502 ± 0.0005 Å
• b: 7.188 ± 0.0004 Å
• c: 21.7868 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1761.82 ± 0.17 ų
• Cell temperature: 122.7 ± 0.3 K
• Ambient diffraction temperature: 122.7 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No