Information card for entry 1515900

Structure parameters

• Formula: C22 H16 Br2 O2
• Calculated formula: C22 H16 Br2 O2
• SMILES: Brc1ccc([C@@H]2C=C[C@@H]([C@@H]3C(=O)C=CC(=O)[C@H]23)c2ccc(Br)cc2)cc1.Brc1ccc([C@H]2C=C[C@H]([C@H]3C(=O)C=CC(=O)[C@@H]23)c2ccc(Br)cc2)cc1
• Title of publication: Functionalized Carbon Nanohoops: Synthesis and Structure of a [9]Cycloparaphenylene Bearing Three 5,8-Dimethoxynaphth-1,4-diyl Units.
• Authors of publication: Huang, Changfeng; Huang, Yiwei; Akhmedov, Novruz G.; Popp, Brian V.; Petersen, Jeffrey L.; Wang, Kung K.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2672 - 2675
• a: 12.845 ± 0.001 Å
• b: 6.7365 ± 0.0007 Å
• c: 22.24 ± 0.002 Å
• α: 90°
• β: 101.173 ± 0.002°
• γ: 90°
• Cell volume: 1888 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No