Information card for entry 7019027

Structure parameters

• Formula: C48 H41 Cl4 Fe2 N7 S4
• Calculated formula: C48 H41 Cl4 Fe2 N7 S4
• 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: 13.3454 ± 0.0002 Å
• b: 13.3454 ± 0.0002 Å
• c: 26.6492 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4746.21 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No