Information card for entry 4025481

Structure parameters

• Formula: C22 H16 O4
• Calculated formula: C22 H16 O4
• SMILES: O[C@@]12c3c(O[C@@H]2c2ccccc2)cccc3C(=O)c2cccc(OC)c12.O[C@]12c3c(O[C@H]2c2ccccc2)cccc3C(=O)c2cccc(OC)c12
• Title of publication: Photochemistry of 1,n-Dibenzyloxy-9,10-anthraquinones
• Authors of publication: Saurav J. Sarma; Paul B. Jones
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3806 - 3813
• a: 11.72 ± 0.002 Å
• b: 16.457 ± 0.003 Å
• c: 8.8734 ± 0.0017 Å
• α: 90°
• β: 108.757 ± 0.002°
• γ: 90°
• Cell volume: 1620.6 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0692
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No