Information card for entry 7019032

Structure parameters

• Formula: C25 H19 Cl2 Co N3 S2
• Calculated formula: C25 H19 Cl2 Co N3 S2
• SMILES: [Co]12(Cl)(Cl)[n]3c(cccc3c3[n]2c(cs3)c2ccc(cc2)C)c2[n]1c(cs2)c1ccc(cc1)C
• Title of publication: Thio-Pybox and Thio-Phebox complexes of chromium, iron, cobalt and nickel and their application in ethylene and butadiene polymerisation catalysis
• Authors of publication: Nobbs, James D.; Tomov, Atanas K.; Cariou, Renan; Gibson, Vernon C.; White, Andrew J. P.; Britovsek, George J. P.
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 5949
• a: 15.10734 ± 0.00017 Å
• b: 10.7159 ± 0.00011 Å
• c: 15.64386 ± 0.00017 Å
• α: 90°
• β: 109.731 ± 0.0012°
• γ: 90°
• Cell volume: 2383.88 ± 0.05 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No