Information card for entry 4002917

Structure parameters

• Chemical name: 2,3-dibromo-5.6-dicyanobenzoquinone
• Formula: C8 Br2 N2 O2
• Calculated formula: C8 Br2 N2 O2
• SMILES: BrC1=C(Br)C(=O)C(=C(C1=O)C#N)C#N
• 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: 16.5896 ± 0.0004 Å
• b: 6.1155 ± 0.0001 Å
• c: 18.1992 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1846.38 ± 0.07 ų
• Cell temperature: 299.78 ± 0.1 K
• Ambient diffraction temperature: 299.78 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0456
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No