Information card for entry 4105658

Structure parameters

• Formula: C44.5 H39 B Cl2 F4 N2 P2 Pt
• Calculated formula: C44.5 H38 B Cl2 F4 N2 P2 Pt
• SMILES: [Pt]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)=C1N(c2c(N1)cccc2)C.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Synthesis of NHC Complexes by Oxidative Addition of 2-Chloro-N-methylbenzimidazole
• Authors of publication: Tim Kösterke; Tania Pape; F. Ekkehardt Hahn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 2112 - 2115
• a: 12.7733 ± 0.0006 Å
• b: 10.5578 ± 0.0005 Å
• c: 33.0376 ± 0.0015 Å
• α: 90°
• β: 94.442 ± 0.001°
• γ: 90°
• Cell volume: 4442 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No