Information card for entry 4129306

Structure parameters

• Common name: Tetrahexoxyl-C70H30
• Formula: C94 H78 O4
• Calculated formula: C94 H78 O4
• Title of publication: Aromatic saddles containing two heptagons.
• Authors of publication: Cheung, Kwan Yin; Xu, Xiaomin; Miao, Qian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 11
• Pages of publication: 3910 - 3914
• a: 14.5474 ± 0.0005 Å
• b: 16.138 ± 0.0005 Å
• c: 17.4588 ± 0.0005 Å
• α: 99.277 ± 0.001°
• β: 101.011 ± 0.001°
• γ: 108.048 ± 0.001°
• Cell volume: 3717.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No