Information card for entry 2217245

Structure parameters

• Chemical name: <i>N</i>-(4-Bromobenzoyl)-<i>N</i>,<i>N</i>'-dicyclohexylurea
• Formula: C20 H27 Br N2 O2
• Calculated formula: C20 H27 Br N2 O2
• SMILES: Brc1ccc(cc1)C(=O)N(C1CCCCC1)C(=O)NC1CCCCC1
• Title of publication: <i>N</i>-(4-Bromobenzoyl)-<i>N</i>,<i>N</i>'-dicyclohexylurea
• Authors of publication: Ya-Wen Wang; Yu Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o160 - o160
• a: 13.501 ± 0.002 Å
• b: 9.5621 ± 0.001 Å
• c: 16.306 ± 0.002 Å
• α: 90°
• β: 114.443 ± 0.006°
• γ: 90°
• Cell volume: 1916.4 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes