Information card for entry 4121079

Structure parameters

• Formula: C30 H36
• Calculated formula: C30 H36
• SMILES: c1(cccc2cccc(c12)C12CC3CC(C2)CC(C1)C3)C12CC3CC(C1)CC(C2)C3
• 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: 13.0739 ± 0.0008 Å
• b: 11.0098 ± 0.0007 Å
• c: 15.4761 ± 0.0009 Å
• α: 90°
• β: 95.3709 ± 0.0018°
• γ: 90°
• Cell volume: 2217.9 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 2
• 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: 0.1222
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.2659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71075 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No