Information card for entry 4121083

Structure parameters

• Formula: C35 H40 O2
• Calculated formula: C35 H39.5 O2
• SMILES: O(c1ccc(C23CC4CC(CC(C3)C4)C2)c2c(C34CC5CC(C4)CC(C3)C5)cc3c(c12)[C@H]1O[C@@H]3C=C1)C.c1(C23CC4CC(CC(C4)C3)C2)c2c(C34CC5CC(CC(C3)C5)C4)cc3c(c2c(cc1)OC)[C@@H]1O[C@H]3C=C1
• Title of publication: Equatorenes: Synthesis and Properties of Chiral Naphthalene, Phenanthrene, Chrysene, and Pyrene Possessing Bis(1-adamantyl) Groups at the Peri-position
• Authors of publication: Koji Yamamoto; Naohiro Oyamada; Sheng Xia; Yuta Kobayashi; Masahiko Yamaguchi; Hiroaki Maeda; Hiroshi Nishihara; Tadafumi Uchimaru; Eunsang Kwon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16526 - 16532
• a: 10.4189 ± 0.001 Å
• b: 35.829 ± 0.003 Å
• c: 13.6768 ± 0.0014 Å
• α: 90°
• β: 90.679 ± 0.003°
• γ: 90°
• Cell volume: 5105.2 ± 0.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1782
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2159
• Weighted residual factors for all reflections included in the refinement: 0.2711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No