Information card for entry 7019029

Structure parameters

• Formula: C35 H27 Cl2 Fe N3 S2
• Calculated formula: C35 H27 Cl2 Fe N3 S2
• SMILES: [Fe]12(Cl)(Cl)[n]3c(cccc3C3=[N]2C(CS3)(c2ccccc2)c2ccccc2)C2=[N]1C(CS2)(c1ccccc1)c1ccccc1
• 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: 12.66754 ± 0.00008 Å
• b: 15.12678 ± 0.00008 Å
• c: 16.74135 ± 0.0001 Å
• α: 90°
• β: 109.61 ± 0.0007°
• γ: 90°
• Cell volume: 3021.89 ± 0.03 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: 0.0371
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No