Information card for entry 7157152

Structure parameters

• Formula: C40 H30 N8 O S2
• Calculated formula: C40 H30 N8 O S2
• 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: 9.4466 ± 0.0004 Å
• b: 9.9176 ± 0.0004 Å
• c: 19.5777 ± 0.0009 Å
• α: 79.604 ± 0.004°
• β: 86.538 ± 0.004°
• γ: 70.029 ± 0.004°
• Cell volume: 1695.59 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No