Information card for entry 4116214

Structure parameters

• Formula: C48 H32 Cl2 P2 Pd2 S6
• Calculated formula: C48 H32 Cl2 P2 Pd2 S6
• SMILES: c12c(cc(s1)c1sccc1)[P](c1ccccc1)(c1ccccc1)[Pd]1(c3ccsc23)[Cl][Pd]2(c3ccsc3c3c(cc(c4sccc4)s3)[P]2(c2ccccc2)c2ccccc2)[Cl]1
• Title of publication: Electropolymerization of a Cyclometalated Terthiophene: A Hybrid Material with a Palladium-Carbon Bond to the Backbone
• Authors of publication: Olivier Clot; Michael O. Wolf; Brian O. Patrick
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 10456 - 10457
• a: 16.0489 ± 0.0005 Å
• b: 9.4521 ± 0.0003 Å
• c: 15.9728 ± 0.0006 Å
• α: 90°
• β: 116.707 ± 0.002°
• γ: 90°
• Cell volume: 2164.51 ± 0.13 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 6
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections: 1.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No