Information card for entry 7157156

Structure parameters

• Formula: C72 H60 N6 Se3
• Calculated formula: C72 H60 N6 Se3
• 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: 11.8825 ± 0.0006 Å
• b: 12.7306 ± 0.0005 Å
• c: 20.6914 ± 0.0008 Å
• α: 90.924 ± 0.003°
• β: 101.853 ± 0.004°
• γ: 111.378 ± 0.004°
• Cell volume: 2838.3 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0209
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No