Information card for entry 2229288

Structure parameters

• Chemical name: (<i>Z</i>)-5-Benzenecarbothioyl-1,11-dimethyl-6-phenyl-5<i>H</i>- dibenzo[<i>d</i>,<i>f</i>][1,3]diazepine
• Formula: C28 H22 N2 S
• Calculated formula: C28 H22 N2 S
• SMILES: S=C(N1c2c(c(ccc2)C)c2c(N=C1c1ccccc1)cccc2C)c1ccccc1
• Title of publication: (<i>Z</i>)-5-Benzenecarbothioyl-1,11-dimethyl-6-phenyl-5<i>H</i>-dibenzo[<i>d</i>,<i>f</i>][1,3]diazepine
• Authors of publication: Zhang, Jia-Xin; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o364
• a: 8.7665 ± 0.0018 Å
• b: 11.605 ± 0.003 Å
• c: 21.392 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2176.3 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes