Information card for entry 1556392

Structure parameters

• Formula: C40 H36
• Calculated formula: C40 H36
• SMILES: C1(=C(C2=C(C(=C(C3=C1CCCC3)c1ccccc1)c1ccccc1)CCCC2)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: 12.6639 ± 0.0004 Å
• b: 16.9311 ± 0.0006 Å
• c: 13.604 ± 0.0004 Å
• α: 90°
• β: 92.886 ± 0.003°
• γ: 90°
• Cell volume: 2913.19 ± 0.16 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 2
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No