Information card for entry 2240352

Structure parameters

• Chemical name: 1,5-Diethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dithione
• Formula: C13 H16 N2 S2
• Calculated formula: C13 H16 N2 S2
• SMILES: S=C1N(c2ccccc2N(C(=S)C1)CC)CC
• Title of publication: Crystal structure of 1,5-diethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dithione
• Authors of publication: Lamkaddem, Abderrahman; Harcharras, Mohamed; Shaim, Abdelillah; Zouihri, Hafid; Echchahed, Bousselham; Bi, Wenhua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o83
• a: 19.8896 ± 0.0002 Å
• b: 8.8743 ± 0.0001 Å
• c: 15.5361 ± 0.0002 Å
• α: 90°
• β: 104.087 ± 0.001°
• γ: 90°
• Cell volume: 2659.75 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes