Information card for entry 2101818

Structure parameters

• Formula: C49 H40 O2
• Calculated formula: C49 H40 O2
• SMILES: OC(C1=C(C2c3ccccc3C1c1ccccc21)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Structures and Photochemistry of Inclusion Compounds of 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylmethanol)
• Authors of publication: Fu, T. Y.; Scheffer, J. R.; Trotter, J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 300 - 305
• a: 10.703 ± 0.002 Å
• b: 10.208 ± 0.003 Å
• c: 34.057 ± 0.002 Å
• α: 90°
• β: 98.604 ± 0.008°
• γ: 90°
• Cell volume: 3679.1 ± 1.3 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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: 0.1465
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.069
• Goodness-of-fit parameter for all reflections: 1.584
• Goodness-of-fit parameter for significantly intense reflections: 2.1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes