Information card for entry 1556390

Structure parameters

• Formula: C34 H24 O2
• Calculated formula: C34 H24 O2
• SMILES: O=C1[C@@H]2[C@]3(C(=CC(=O)[C@H]3[C@H]1C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=C1[C@H]2[C@@]3(C(=CC(=O)[C@@H]3[C@@H]1C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 11.409 ± 0.002 Å
• b: 8.8005 ± 0.0018 Å
• c: 24.458 ± 0.005 Å
• α: 90°
• β: 102.84 ± 0.03°
• γ: 90°
• Cell volume: 2394.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No