Information card for entry 2101813

Structure parameters

• Formula: C43 H38 O3 P2
• Calculated formula: C43 H37 O3 P2
• SMILES: P(=O)([C@@H]1C2c3ccccc3C([C@H]1P(=O)(c1ccccc1)c1ccccc1)c1ccccc21)(c1ccccc1)c1ccccc1.[O]CCC
• Title of publication: Structures and Photochemistry of Inclusion Compounds of 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylphosphine Oxide)
• Authors of publication: Fu, T. Y.; Liu, Z.; Olovsson, G.; 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: 293 - 299
• a: 18.191 ± 0.001 Å
• b: 20.748 ± 0.002 Å
• c: 9.436 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3561.4 ± 0.9 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 4
• 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: 0.1244
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.039
• Goodness-of-fit parameter for all reflections: 3.504
• Goodness-of-fit parameter for significantly intense reflections: 2.102
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes