Information card for entry 7006646

Structure parameters

• Formula: C43 H42 B Cl5 F4 N2 Ni P2
• Calculated formula: C43 H42 B Cl5 F4 N2 Ni P2
• SMILES: [Ni]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)=C1N(C=CN1C)C.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: A first structural and theoretical comparison of pyridinylidene-type rNHC (remote N-heterocyclic carbene) and NHC complexes of Ni(II) obtained by oxidative substitution.
• Authors of publication: Schneider, Sabine K.; Julius, Gerrit R.; Loschen, Christoph; Raubenheimer, Helgard G.; Frenking, Gernot; Herrmann, Wolfgang A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 9
• Pages of publication: 1226 - 1233
• a: 9.07 ± 0.0007 Å
• b: 21.5846 ± 0.0017 Å
• c: 11.4543 ± 0.0009 Å
• α: 90°
• β: 94.326 ± 0.002°
• γ: 90°
• Cell volume: 2236 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No