Information card for entry 7157151

Structure parameters

• Formula: C22 H14 N2 O
• Calculated formula: C22 H16 N2 O
• 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: 8.7248 ± 0.0013 Å
• b: 8.5852 ± 0.001 Å
• c: 11.534 ± 0.0017 Å
• α: 90°
• β: 105.252 ± 0.017°
• γ: 90°
• Cell volume: 833.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No