Information card for entry 7019033

Structure parameters

• Formula: C25 H21 Br Cl2 N2 Ni S2
• Calculated formula: C25 H21 Br Cl2 N2 Ni S2
• SMILES: [Ni]12(c3c(C4=[N]1[C@@H](CS4)c1ccccc1)cccc3C1=[N]2[C@@H](CS1)c1ccccc1)Br.C(Cl)Cl
• 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: 7.66033 ± 0.00007 Å
• b: 12.99066 ± 0.00011 Å
• c: 24.7438 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2462.32 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No