Information card for entry 1508269

Structure parameters

• Formula: C62 H58 Br2 Cl2 N2 Pd
• Calculated formula: C62 H58 Br2 Cl2 N2 Pd
• SMILES: [Pd]1([n]2c(c3[n]1cc(cc3)/C=C/c1c(cc(Br)cc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)ccc(c2)/C=C/c1c(cc(Br)cc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Cl)Cl
• 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: 48.072 ± 0.01 Å
• b: 8.944 ± 0.0018 Å
• c: 32.086 ± 0.006 Å
• α: 90°
• β: 113 ± 0.03°
• γ: 90°
• Cell volume: 12699 ± 5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No