Information card for entry 1556388

Structure parameters

• Formula: C40 H40
• Calculated formula: C40 H40
• SMILES: [C@]12([C@]3(C(=C([C@@]1(C(=C([C@@]23c1ccccc1)c1ccccc1)CC)CC)c1ccccc1)c1ccccc1)CC)CC.[C@@]12([C@@]3(C(=C([C@]1(C(=C([C@]23c1ccccc1)c1ccccc1)CC)CC)c1ccccc1)c1ccccc1)CC)CC
• Title of publication: Synthesis of semibullvalene derivatives via Co2(CO)8-mediated cyclodimerization of 1,4-dilithio-1,3-butadienes
• Authors of publication: Zhang, Shaoguang; Zhan, Ming; Wang, Qifeng; Wang, Chao; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 130
• a: 9.129 ± 0.0018 Å
• b: 12.58 ± 0.003 Å
• c: 15.035 ± 0.003 Å
• α: 81.14 ± 0.03°
• β: 73.69 ± 0.03°
• γ: 70.31 ± 0.03°
• Cell volume: 1556.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1273
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No