Information card for entry 2104955

Structure parameters

• Common name: Bianthrone
• Formula: C28 H16 O2
• Calculated formula: C28 H16 O2
• SMILES: O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3c2cccc3)c2c1cccc2
• Title of publication: The effect of pressure on the crystal structure of bianthrone
• Authors of publication: Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: 226 - 237
• a: 9.9021 ± 0.0014 Å
• b: 7.6543 ± 0.0018 Å
• c: 11.4225 ± 0.0011 Å
• α: 90°
• β: 109.86 ± 0.009°
• γ: 90°
• Cell volume: 814.3 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.4792 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes