Information card for entry 4114938

Structure parameters

• Chemical name: 1,2,3,4,5,6,7,8,13,14,15,16-Dodecaphenyltriptycene Benzene Clathrate
• Formula: C146 H116
• Calculated formula: C146 H116
• SMILES: c1(c(c(c(c2c1C1c3c(c(c(c(c3C2c2c1c(c(c(c2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Octaphenylbiphenylene and Dodecaphenyltriptycene
• Authors of publication: Jun Lu; Jiajia Zhang; Xianfeng Shen; Douglas M. Ho; Robert A. Pascal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 8035 - 8041
• a: 24.1553 ± 0.0015 Å
• b: 17.016 ± 0.0012 Å
• c: 26.221 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10777.5 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 2
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections: 0.139
• Weighted residual factors for significantly intense reflections: 0.1182
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No