Information card for entry 2214345

Structure parameters

• Chemical name: 2,4-Bis(4-chlorophenyl)-2-methyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine
• Formula: C22 H18 Cl2 N2
• Calculated formula: C22 H18 Cl2 N2
• SMILES: Clc1ccc(C2=Nc3c(NC(C2)(c2ccc(Cl)cc2)C)cccc3)cc1
• Title of publication: 2,4-Bis(4-chlorophenyl)-2-methyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine
• Authors of publication: Li-Tao An; Fei-Qing Ding; Jian-Ping Zou; Xiao-Hua Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3272 - o3273
• a: 14.095 ± 0.003 Å
• b: 9.9845 ± 0.0015 Å
• c: 14.859 ± 0.003 Å
• α: 90°
• β: 116.728 ± 0.003°
• γ: 90°
• Cell volume: 1867.7 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes