Information card for entry 7019028

Structure parameters

• Formula: C20.33 H29.67 Br2 Fe N3 O0.33 S2
• Calculated formula: C20.3333 H29.6667 Br2 Fe N3 O0.333333 S2
• 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: 15.529 ± 0.0002 Å
• b: 27.9269 ± 0.0004 Å
• c: 17.3305 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7515.84 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No