Information card for entry 4000881

Structure parameters

• Formula: C45 H32 N3 Pt S4
• Calculated formula: C45 H32 N3 Pt S4
• SMILES: Cc1cccc(c1[N]#C[Pt]12c3c(C=[N]2c2ccccc2)c(cc(c3C=[N]1c1ccccc1)c1ccc(s1)c1cccs1)c1ccc(s1)c1cccs1)C
• Title of publication: Pt-[NCN] Pincer Conducting Metallopolymers That Display Redox-Attenuated Metal−Ligand Interactions
• Authors of publication: Milum, Kristen M.; Kim, Young Nam; Holliday, Bradley J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2010
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 2414
• a: 15.1009 ± 0.0004 Å
• b: 29.7497 ± 0.0007 Å
• c: 22.8254 ± 0.0005 Å
• α: 90°
• β: 106.558 ± 0.001°
• γ: 90°
• Cell volume: 9829 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0843
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No