Information card for entry 4036573

Structure parameters

• Formula: C26 H22 Br2 O2
• Calculated formula: C26 H22 Br2 O2
• SMILES: Brc1c2[C@@]3(c4c(C5(c6c([C@](c2c(Br)c(O)c1O)(C35C)C)cccc6)C)cccc4)C
• Title of publication: o-Quinones Derived from Tribenzotriquinacenes: Functionalization of Inner Bay Positions and Use for Single-Wing Extensions.
• Authors of publication: Zhang, Yu-Fei; Tian, Wan-Fa; Cao, Xiao-Ping; Kuck, Dietmar; Chow, Hak-Fun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2308 - 2319
• a: 17.7101 ± 0.0009 Å
• b: 6.3887 ± 0.0005 Å
• c: 37.13 ± 0.003 Å
• α: 90°
• β: 95.118 ± 0.007°
• γ: 90°
• Cell volume: 4184.3 ± 0.5 ų
• Cell temperature: 273.77 ± 0.1 K
• Ambient diffraction temperature: 273.77 ± 0.1 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: 0.1268
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No