Information card for entry 4025290

Structure parameters

• Formula: C18 H12 Br2 O2
• Calculated formula: C18 H12 Br2 O2
• SMILES: Brc1cccc2C(=O)C[C@H](c12)[C@H]1c2c(Br)cccc2C(=O)C1
• Title of publication: Synthesis of a Basket-Shaped C56H38 Hydrocarbon as a Precursor toward an End-Cap Template for Carbon [6,6]Nanotubes
• Authors of publication: Hu Cui; Novruz G. Akhmedov; Jeffrey L. Petersen; Kung K. Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2050 - 2056
• a: 8.3863 ± 0.0005 Å
• b: 13.1607 ± 0.0008 Å
• c: 14.4654 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1596.54 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No