Information card for entry 4109278

Structure parameters

• Formula: C67 H36 O2
• Calculated formula: C67 H36 O2
• SMILES: O1[C@@H]2c3c([C@H]1C1=C2c2c(C4=C(c5c1cccc5)[C@H]1O[C@@H]4c4c1c1ccc5ccc6ccc7ccc4c4c1c5c6c74)cccc2)c1ccc2ccc4ccc5ccc3c3c5c4c2c13.c1(ccccc1)C
• Title of publication: A Double Concave Hydrocarbon Buckycatcher
• Authors of publication: Andrzej Sygula; Frank R. Fronczek; Renata Sygula; Peter W. Rabideau; Marilyn M. Olmstead
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3842 - 3843
• a: 12.3573 ± 0.0014 Å
• b: 13.9491 ± 0.0012 Å
• c: 25.209 ± 0.003 Å
• α: 90°
• β: 99.277 ± 0.005°
• γ: 90°
• Cell volume: 4288.5 ± 0.8 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No