Information card for entry 4029661

Structure parameters

• Common name: [anthracene]
• Formula: C32 H22 O2
• Calculated formula: C32 H22 O2
• SMILES: O(c1c(C=O)cc(cc1)c1c2c(cccc2ccc1)c1c2c(cccc2)cc2c1cccc2)C
• Title of publication: Comprehensive Chirality Sensing: Development of Stereodynamic Probes with a Dual (Chir)optical Response.
• Authors of publication: Bentley, Keith W.; Wolf, Christian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6517 - 6531
• a: 9.3196 ± 0.0008 Å
• b: 14.6659 ± 0.0012 Å
• c: 15.9831 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2184.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No