Information card for entry 4002973

Structure parameters

• Chemical name: 4,6-dimethyldibenzoselenophene
• Formula: C14 H12 Se
• Calculated formula: C14 H12 Se
• SMILES: [se]1c2c(c3cccc(c13)C)cccc2C
• Title of publication: Quaternary Charge-Transfer Solid Solutions: Electronic Tunability through Stoichiometry
• Authors of publication: Wiscons, Ren A.; Coropceanu, Veaceslav; Matzger, Adam J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6598
• a: 9.74881 ± 0.00017 Å
• b: 6.68747 ± 0.00014 Å
• c: 16.9645 ± 0.0003 Å
• α: 90°
• β: 90.755 ± 0.0015°
• γ: 90°
• Cell volume: 1105.9 ± 0.04 ų
• Cell temperature: 297.6 ± 0.1 K
• Ambient diffraction temperature: 297.6 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No