Information card for entry 2231643

Structure parameters

• Chemical name: 2-[(2-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: Clc1c(/C=N/c2sc3c(c2C#N)CCCC3)cccc1
• Title of publication: 2-[(2-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: o2355
• a: 8.3383 ± 0.0004 Å
• b: 8.6885 ± 0.0004 Å
• c: 10.5746 ± 0.0005 Å
• α: 85.975 ± 0.002°
• β: 80.806 ± 0.002°
• γ: 73.003 ± 0.002°
• Cell volume: 723 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes