Information card for entry 7213086

Structure parameters

• Common name: 11b
• Chemical name: 1-(1'-Naphthyl)-4,5:9,10-dibenzobicyclo[5,4,0,02,11]undeca-4,9-diene
• Formula: C35 H30
• Calculated formula: C35 H30
• SMILES: c12ccccc1C[C@H]1[C@H]3c4ccccc4C[C@@H](C2)[C@@]13c1cccc2ccccc12.c1ccccc1.c12ccccc1C[C@@H]1[C@@H]3c4ccccc4C[C@H](C2)[C@]13c1cccc2ccccc12.c1ccccc1
• Title of publication: Novel rearrangement of conformationally restrained [3.3]orthocyclophanes
• Authors of publication: Isobe, Shin-ichiro; Taniguchi, Masahiko; Sawada, Tsuyoshi; Thiemann, Thies; Yonemitsu, Tadashi; Mataka, Shuntaro
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 2101
• a: 12.26 ± 0.004 Å
• b: 19.77 ± 0.009 Å
• c: 10.336 ± 0.002 Å
• α: 90°
• β: 94.688 ± 0.002°
• γ: 90°
• Cell volume: 2496.9 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1323
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections: 1.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No