Information card for entry 1511855

Structure parameters

• Formula: C40 H54
• Calculated formula: C40 H54
• SMILES: CCC(=C(/C(=C(\C=C\c1ccccc1)CC)CC)CC)/C(=C(\C(=C(/C=C/c1ccccc1)CC)CC)CC)CC
• Title of publication: Construction of octaalkyl-substituted and decasubstituted all-cis-octatetraenes via linear dimerization of 1,4-dicopper-1,3-butadienes and subsequent cross-coupling with halides.
• Authors of publication: Wei, Junnian; Wang, Zitao; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1222 - 1225
• a: 9.87 ± 0.002 Å
• b: 9.2819 ± 0.0019 Å
• c: 18.478 ± 0.004 Å
• α: 90°
• β: 93.06 ± 0.03°
• γ: 90°
• Cell volume: 1690.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No