Information card for entry 4002975

Structure parameters

• Chemical name: 2,3-dibromo-5,6-dicyanobenzoquinone 4,6-dimethyldibenzothiophene
• Formula: C22 H12 Br2 N2 O2 S
• Calculated formula: C22 H12 Br2 N2 O2 S
• 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: 6.6092 ± 0.0001 Å
• b: 18.3407 ± 0.0002 Å
• c: 16.8277 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2039.81 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No