Information card for entry 7006645

Structure parameters

• Formula: C49 H45 B Cl5 F4 N Ni O P2
• Calculated formula: C49 H45 B Cl5 F4 N Ni O P2
• 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: 10.8783 ± 0.0009 Å
• b: 19.9993 ± 0.0016 Å
• c: 22.3327 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4858.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No