Information card for entry 2001737

Structure parameters

• Chemical name: Benzylideneanthrone
• Formula: C21 H14 O
• Calculated formula: C21 H14 O
• SMILES: O=C1c2ccccc2C(=Cc2ccccc2)c2c1cccc2
• Title of publication: Structure of an overcrowded molecule, benzylideneanthrone, at 193 K
• Authors of publication: Ghosh, R.; Lynch, V. M.; Simonsen, S. H.; Prasad, R. S.; Roberts, R. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 1013 - 1015
• a: 11.953 ± 0.003 Å
• b: 7.116 ± 0.001 Å
• c: 17.626 ± 0.004 Å
• α: 90°
• β: 108.95 ± 0.02°
• γ: 90°
• Cell volume: 1418 ± 0.5 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.1049
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.0592
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No