Information card for entry 1546308

Structure parameters

• Formula: C35 H28 N2 Ni O2 S4
• Calculated formula: C35 H28 N2 Ni O2 S4
• SMILES: [Ni]123Oc4ccc(c5sc(c6sccc6)cc5)cc4C=[N]3CC(C)(C[N]2=Cc2cc(ccc2O1)c1sc(cc1)c1sccc1)C
• 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: 7.5151 ± 0.0037 Å
• b: 35.334 ± 0.0164 Å
• c: 11.4224 ± 0.0055 Å
• α: 90°
• β: 90.44°
• γ: 90°
• Cell volume: 3033 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No