Information card for entry 4025294

Structure parameters

• Formula: C26 H16 Br2 O2
• Calculated formula: C26 H16 Br2 O2
• SMILES: BrC=C=C1[C@]2([C@H]3[C@H]4c5c1cccc5C(=O)[C@]4(C(=C=CBr)c1cccc(c31)C2=O)C)C.BrC=C=C1[C@@]2([C@@H]3[C@@H]4c5c1cccc5C(=O)[C@@]4(C(=C=CBr)c1cccc(c31)C2=O)C)C
• 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: 12.3579 ± 0.0009 Å
• b: 13.0133 ± 0.0011 Å
• c: 13.2737 ± 0.0011 Å
• α: 90°
• β: 91.372 ± 0.001°
• γ: 90°
• Cell volume: 2134 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No