Information card for entry 2226734

Structure parameters

• Chemical name: Pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11-dithione
• Formula: C12 H12 N2 S2
• Calculated formula: C12 H12 N2 S2
• SMILES: S=C1Nc2ccccc2C(=S)N2CCCC12
• Title of publication: Pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11-dithione
• Authors of publication: Ourahou, Sarah; Zouihri, Hafid; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1653
• a: 13.9831 ± 0.0005 Å
• b: 10.0134 ± 0.0003 Å
• c: 8.267 ± 0.0003 Å
• α: 90°
• β: 97.089 ± 0.001°
• γ: 90°
• Cell volume: 1148.68 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0735
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes