Information card for entry 1508270

Structure parameters

• Formula: C27 H29 Br O2
• Calculated formula: C27 H29 Br O2
• SMILES: Brc1cc(c(c(c1)c1c(C)cc(C)cc1C)C1OCCO1)c1c(C)cc(C)cc1C
• Title of publication: Sterically Encumbered Bipyridyl-Derivatized Conjugated Polymers and Metallopolymers Incorporating Phenylenevinylene, Phenyleneethynylene, and Fluorenylene Segments
• Authors of publication: He, Susan; Buelt, Ashley A.; Hanley, Jessica M.; Morgan, Brad P.; Tennyson, Andrew G.; Smith, Rhett C.
• Journal of publication: Macromolecules
• Year of publication: 2012
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6344
• a: 8.1338 ± 0.0011 Å
• b: 9.735 ± 0.0015 Å
• c: 14.8934 ± 0.0019 Å
• α: 89.772 ± 0.006°
• β: 87.339 ± 0.006°
• γ: 89.842 ± 0.006°
• Cell volume: 1178 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No