Information card for entry 7117858

Structure parameters

• Formula: C74 H60 Cl4
• Calculated formula: C74 H60 Cl4
• SMILES: C(=C=C1C#CC(=C=C(c2ccccc2C)c2ccccc2C)C(=C=C(c2ccccc2C)c2ccccc2C)C#CC1=C=C(c1ccccc1C)c1ccccc1C)(c1c(cccc1)C)c1ccccc1C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Thermal dimerization of [n]cumulenes (n = 5, 7, 9)
• Authors of publication: Dominik Wendinger; Johanna A. Januszewski; Frank Hampel; Rik R. Tykwinski
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14877
• a: 9.7822 ± 0.0005 Å
• b: 12.5174 ± 0.0006 Å
• c: 12.6361 ± 0.0008 Å
• α: 104.011 ± 0.005°
• β: 90.739 ± 0.004°
• γ: 104.207 ± 0.004°
• Cell volume: 1451.01 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 0.01 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: 0.058
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No