Information card for entry 7157149

Structure parameters

• Formula: C22 H18 N2 S
• Calculated formula: C22 H16 N2 S
• Title of publication: Benzochalcogendiazole-based conjugated molecules: investigating the effects of substituents and heteroatom juggling.
• Authors of publication: Patel, Heta A.; Bhanvadia, Viraj J.; Mande, Hemant M.; Zade, Sanjio S.; Patel, Arun L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 43
• Pages of publication: 9467
• a: 9.6081 ± 0.0003 Å
• b: 15.136 ± 0.0004 Å
• c: 11.7745 ± 0.0003 Å
• α: 90°
• β: 101.041 ± 0.003°
• γ: 90°
• Cell volume: 1680.65 ± 0.08 ų
• Cell temperature: 199.94 ± 0.12 K
• Ambient diffraction temperature: 199.94 ± 0.12 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: 0.0829
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No