Information card for entry 2011131

Structure parameters

• Chemical name: 9,10-diacetylanthracene
• Formula: C18 H14 O4
• Calculated formula: C18 H14 O4
• SMILES: COC(=O)c1c2ccccc2c(c2c1cccc2)C(=O)OC
• Title of publication: Dimethyl 9,10-anthracenedicarboxylate: a centrosymmetric <i>transoid</i> molecule
• Authors of publication: Jones, Simon; .; Atherton, J. C. Christian; Elsegood, Mark R. J.; Clegg, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 881 - 883
• a: 18.4434 ± 0.0014 Å
• b: 6.859 ± 0.0005 Å
• c: 11.5334 ± 0.0009 Å
• α: 90°
• β: 107.488 ± 0.002°
• γ: 90°
• Cell volume: 1391.58 ± 0.18 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No