Information card for entry 1515483

Structure parameters

• Chemical name: anti-4,5-tetrahydro-2,3;6,7,2,3;6,7-tetrabenzoheptafulvalene
• Formula: C30 H22
• Calculated formula: C30 H22
• SMILES: c1ccc2c(c1)C(=C1c3ccccc3CCc3c1cccc3)c1ccccc1CC2
• Title of publication: Switching of non-helical overcrowded tetrabenzoheptafulvalene derivatives
• Authors of publication: Luo, Jiye; Song, Kesheng; Gu, Feng long; Miao, Qian
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 2029
• a: 8.5511 ± 0.0003 Å
• b: 7.0723 ± 0.0003 Å
• c: 16.9235 ± 0.0006 Å
• α: 90°
• β: 93.189 ± 0.003°
• γ: 90°
• Cell volume: 1021.88 ± 0.07 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 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: 0.045
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No