Information card for entry 4032290

Structure parameters

• Formula: C22 H14 Br2 O2
• Calculated formula: C22 H14 Br2 O2
• SMILES: Brc1ccc([C@@H]2C=C[C@@H](C3=C2C(=O)C=CC3=O)c2ccc(Br)cc2)cc1
• Title of publication: Synthesis of Partially Hydrogenated Cycloparaphenylenes with Bent and Fused Structures Bearing Armchair Carbon Nanotube-like Connections.
• Authors of publication: Huang, Changfeng; Li, Shuangjiang; Thakellapalli, Haresh; Farajidizaji, Behzad; Huang, Yiwei; Akhmedov, Novruz G.; Popp, Brian V.; Petersen, Jeffrey L.; Wang, Kung K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 1166 - 1174
• a: 7.5539 ± 0.0006 Å
• b: 9.4012 ± 0.0008 Å
• c: 13.3713 ± 0.0011 Å
• α: 86.824 ± 0.002°
• β: 88.522 ± 0.001°
• γ: 85.809 ± 0.002°
• Cell volume: 945.35 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No