Information card for entry 1552836

Structure parameters

• Formula: C16 H12 Br2
• Calculated formula: C16 H12 Br2
• SMILES: C(=C\C=C(Br)\c1ccccc1)(\Br)c1ccccc1
• Title of publication: Regio- and Stereoselective Polymerization of Diynes with Inorganic Comonomer: A Facile Strategy to Conjugated Poly(p-arylene dihalodiene)s with Processability and Postfunctionalizability
• Authors of publication: Gao, Qingqing; Qiu, Zijie; Elsegood, Mark R. J.; Chen, Ming; Wang, Jianguo; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Tang, Ben Zhong
• Journal of publication: Macromolecules
• Year of publication: 2018
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 3497
• a: 8.3044 ± 0.0014 Å
• b: 9.337 ± 0.0015 Å
• c: 9.3521 ± 0.0016 Å
• α: 73.731 ± 0.003°
• β: 85.809 ± 0.003°
• γ: 80.334 ± 0.003°
• Cell volume: 686 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0506
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No