Information card for entry 1542616

Structure parameters

• Formula: C57 H38 Cl3
• Calculated formula: C57 H38 Cl3
• Title of publication: Development of a transition metal-free polymerization route to functional conjugated polydiynes from a haloalkyne-based organic reaction
• Authors of publication: Zhang, Yun; Zhao, Engui; Deng, Haiqin; Lam, Jacky W. Y.; Tang, Ben Zhong
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 14
• Pages of publication: 2492
• a: 9.65924 ± 0.00008 Å
• b: 9.12014 ± 0.00009 Å
• c: 50.6162 ± 0.0005 Å
• α: 90°
• β: 91.6555 ± 0.0009°
• γ: 90°
• Cell volume: 4457.1 ± 0.07 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.0973
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No