Information card for entry 1546310

Structure parameters

• Formula: C60 H58 Cl2 N2 Ni O2 S6
• Calculated formula: C60 H58 Cl2 N2 Ni O2 S6
• SMILES: [Ni]123Oc4ccc(c5sc(cc5)c5sc(c6sccc6)c(CCCC)c5CCCC)cc4C=[N]2CC(C)(C)C[N]3=Cc2c(ccc(c2)c2sc(cc2)c2sc(c(c2CCCC)CCCC)c2sccc2)O1.ClCCl
• Title of publication: Effect of Conjugation Length and Metal-Backbone Interactions on Charge Transport Properties of Conducting Metallopolymers
• Authors of publication: Nguyen, Minh T.; Jones, Richard A.; Holliday, Bradley
• Journal of publication: Polym. Chem.
• Year of publication: 2017
• a: 8.868 ± 0.002 Å
• b: 19.809 ± 0.005 Å
• c: 33.077 ± 0.009 Å
• α: 90°
• β: 102.154 ± 0.007°
• γ: 90°
• Cell volume: 5680 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0958
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2432
• Weighted residual factors for all reflections included in the refinement: 0.2444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No