Information card for entry 4069220

Structure parameters

• Formula: C27 H40.91 F6 N2 Ni P3
• Calculated formula: C27 H40.9 F6 N2 Ni P3
• SMILES: C12=[NiH]3[P](c4c(cccc4)N1CCN2c1ccccc1[P]3(C(C)C)C(C)C)(C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and Coordination Chemistry of a Tridentateo-Phenylene-Bridged Diphosphine−NHC System
• Authors of publication: Steinke, Tobias; Shaw, Bryan K.; Jong, Howard; Patrick, Brian O.; Fryzuk, Michael D.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 9
• Pages of publication: 2830
• a: 12.642 ± 0.005 Å
• b: 19.705 ± 0.005 Å
• c: 12.658 ± 0.005 Å
• α: 90 ± 0.005°
• β: 108.854 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2984.1 ± 1.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No