Information card for entry 4129307

Structure parameters

• Common name: tetrahexyloxy bitropone-embedded HBC
• Formula: C68 H66 O6
• Calculated formula: C68 H66 O6
• 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: 12.0338 ± 0.0008 Å
• b: 15.7225 ± 0.0011 Å
• c: 16.3451 ± 0.0012 Å
• α: 62.311 ± 0.001°
• β: 88.656 ± 0.001°
• γ: 77.794 ± 0.001°
• Cell volume: 2666.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1275
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No