Information card for entry 4025293

Structure parameters

• Formula: C26 H18 O4
• Calculated formula: C26 H18 O4
• SMILES: O=C1c2cccc3[C@](O)([C@]4([C@H]5[C@@H](c23)[C@@]1([C@@](O)(c1cccc(c51)C4=O)C#C)C)C)C#C.O=C1c2cccc3[C@@](O)([C@@]4([C@@H]5[C@H](c23)[C@]1([C@](O)(c1cccc(c51)C4=O)C#C)C)C)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: 8.2648 ± 0.0009 Å
• b: 9.2931 ± 0.001 Å
• c: 14.3522 ± 0.0015 Å
• α: 75.654 ± 0.002°
• β: 80.148 ± 0.002°
• γ: 67.897 ± 0.002°
• Cell volume: 985.74 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No