Information card for entry 7213067

Structure parameters

• Chemical name: (5_a,6_b,8b_b,9_a,14_a,14a_b,16_b,17_a)-8b-Bromo- 5,6,8b,9,14,14a,16,17-octahydro-5,9,14,17-tetraphenyl-5,17:9,14- diepoxybenzo[5',6']cyclodeca[1',2'-3,4]cyclopenta[1,2-b] naphthalene-15,18-dione
• Formula: C62 H45 Br O4
• Calculated formula: C62 H45 Br O4
• SMILES: Br[C@]12C3=C(C(=O)[C@@H]2[C@@]2(O[C@]1(c1ccccc21)c1ccccc1)c1ccccc1)[C@H]1[C@]2(O[C@](c4ccccc24)([C@@H](C=C3)C1=O)c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1.Br[C@@]12C3=C(C(=O)[C@H]2[C@]2(O[C@@]1(c1ccccc21)c1ccccc1)c1ccccc1)[C@@H]1[C@@]2(O[C@@](c4ccccc24)([C@H](C=C3)C1=O)c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Thermal cycloaddition reactions of azulene-1,5-quinones and azulene-1,7-quinones with cyclic dienes and cycloheptatriene
• Authors of publication: Mori, Akira; Yan, Yong Zhe; Kato, Nobuo; Takeshita, Hitoshi; Nozoe, Tetsuo
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 2129
• a: 41.133 ± 0.009 Å
• b: 12.545 ± 0.002 Å
• c: 18.353 ± 0.003 Å
• α: 90°
• β: 99.29 ± 0.02°
• γ: 90°
• Cell volume: 9346 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1307
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No