Information card for entry 4121080

Structure parameters

• Formula: C34 H38
• Calculated formula: C34 H38
• SMILES: c1(cccc2c3ccccc3cc(c12)C12CC3CC(C1)CC(C2)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: 6.8945 ± 0.0004 Å
• b: 29.5705 ± 0.0016 Å
• c: 12.0622 ± 0.0008 Å
• α: 90°
• β: 101.585 ± 0.0018°
• γ: 90°
• Cell volume: 2409.1 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• 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: 0.1692
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No