Information card for entry 7213450

Structure parameters

• Formula: C36 H42 O2
• Calculated formula: C36 H42 O2
• SMILES: O(c1c(cc(c2ccc3c4c(ccc(c24)c2cc(c(OC)c(c2)C)C(C)(C)C)CC3)cc1C)C(C)(C)C)C
• Title of publication: The structure, modelling and dynamics of hindered 5,6-diarylacenaphthenes
• Authors of publication: Cross, Wendy; Hawkes, Geoffrey E.; Kroemer, Romano T.; Liedl, Klaus R.; Loerting, Thomas; Nasser, Rima; Pritchard, Robin G.; Steele, Melanie; Watkinson, Michael; Whiting, Andrew
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 4
• Pages of publication: 459
• a: 14.053 ± 0.003 Å
• b: 13.639 ± 0.004 Å
• c: 15.49 ± 0.003 Å
• α: 90°
• β: 94 ± 0.02°
• γ: 90°
• Cell volume: 2961.7 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1401
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No