Information card for entry 7031870

Structure parameters

• Chemical name: phenyl-(3,4-bis(trifluoromethyl)-Pyrrole)-trans- bis(trimethylphosphine)nickel(ii)
• Formula: C18 H25 F6 N Ni P2
• Calculated formula: C18 H25 F6 N Ni P2
• SMILES: [Ni]([P](C)(C)C)([P](C)(C)C)(n1cc(C(F)(F)F)c(c1)C(F)(F)F)c1ccccc1
• Title of publication: Synthesis and structures of mononuclear 3,4-bis(trifluoromethyl)pyrrolyl complexes of Rh(i) and Ni(ii).
• Authors of publication: Rivers, Joseph H.; Jones, Richard A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 43
• Pages of publication: 16275 - 16282
• a: 14.992 ± 0.005 Å
• b: 8.881 ± 0.003 Å
• c: 17.857 ± 0.006 Å
• α: 90°
• β: 110.989 ± 0.005°
• γ: 90°
• Cell volume: 2219.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0956
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No