Information card for entry 1553629

Structure parameters

• Formula: C51 H29 Cl3 O4
• Calculated formula: C51 H29 Cl3 O4
• SMILES: O=c1c2ccccc2c2c(c3ccccc13)[C@@H]1O[C@H]2C2=C1c1c(C3=C(c4c2cccc4)[C@H]2O[C@@H]3c3c2c2ccccc2c(=O)c2ccccc32)cccc1.C(Cl)(Cl)Cl
• Title of publication: From tetrabenzoheptafulvalene to sp2 carbon nano-rings
• Authors of publication: Cheung, Kwan Yin; Yang, Shuaijun; Miao, Qian
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 699
• a: 10.5417 ± 0.0004 Å
• b: 14.8356 ± 0.0005 Å
• c: 24.1274 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3773.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No