Information card for entry 2231486

Structure parameters

• Chemical name: 2-[(4-Chlorobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene- 3-carbonitrile
• Formula: C16 H13 Cl N2 S
• Calculated formula: C16 H13 Cl N2 S
• SMILES: Clc1ccc(cc1)/C=N/c1sc2c(c1C#N)CCCC2
• Title of publication: 2-[(4-Chlorobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• Authors of publication: Asiri, Abdullah M.; Khan, Salman A.; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2254
• a: 4.7815 ± 0.0003 Å
• b: 16.567 ± 0.0013 Å
• c: 18.1658 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1439.01 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0762
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes