Information card for entry 2239619

Structure parameters

• Chemical name: (2<i>E</i>,7<i>E</i>)-2,7-Bis[(thiophen-2-yl)methylidene]cycloheptanone
• Formula: C17 H16 O S2
• Calculated formula: C17 H16 O S2
• SMILES: O=C1C(=C/c2cccs2)/CCCC/C1=C\c1cccs1
• Title of publication: (2<i>E</i>,7<i>E</i>)-2,7-Bis[(thiophen-2-yl)methylidene]cycloheptanone
• Authors of publication: Nithya, C.; Sithambaresan, M.; Prathapan, S.; Kurup, M. R. Prathapachandra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o722
• a: 16.383 ± 0.002 Å
• b: 11.6119 ± 0.0014 Å
• c: 7.8213 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1487.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1616
• 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: No
• Has Fobs: Yes