Information card for entry 1519896

Structure parameters

• Formula: C15 H16 N2 O
• Calculated formula: C15 H16 N2 O
• SMILES: O=C(Nc1cc(ccc1)C)Nc1cc(ccc1)C
• Title of publication: N,N'-bis(3-Methylphenyl)urea
• Authors of publication: Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 688
• a: 9.5899 ± 0.001 Å
• b: 14.5337 ± 0.0014 Å
• c: 4.6028 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 641.52 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No