Information card for entry 4065958

Structure parameters

• Formula: C38 H46 F6 N Ni O P3 S2
• Calculated formula: C38 H46 F6 N Ni O P3 S2
• SMILES: [Ni]12([S]=C(S1)N(CC=C)CC=C)[P](CCC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• Title of publication: Multifunctional Dithiocarbamates: Synthesis and Ring-Closing Metathesis of Diallyldithiocarbamate Complexes
• Authors of publication: Naeem, Saira; White, Andrew J. P.; Hogarth, Graeme; Wilton-Ely, James D. E. T.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2547
• a: 21.0143 ± 0.0005 Å
• b: 10.6307 ± 0.0003 Å
• c: 36.8148 ± 0.0015 Å
• α: 90°
• β: 97.725 ± 0.003°
• γ: 90°
• Cell volume: 8149.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1295
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.2519
• Weighted residual factors for all reflections included in the refinement: 0.2567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.422
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No