Information card for entry 1546563

Structure parameters

• Formula: C8 H6 Br2 O4
• Calculated formula: C8 H6 Br2 O4
• SMILES: BrC1=C(Br)C(=O)C(=C(OC)C1=O)OC
• Title of publication: Photochromic Coenzyme Q Derivatives: Switching Redox Potentials with Light
• Authors of publication: Simeth, Nadja; Kneuttinger, Andrea; Sterner, Reinhard; Koenig, Burkhard
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 8.56023 ± 0.00006 Å
• b: 16.3196 ± 0.00016 Å
• c: 6.91885 ± 0.00005 Å
• α: 90°
• β: 94.8033 ± 0.0007°
• γ: 90°
• Cell volume: 963.166 ± 0.014 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0276
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No