Information card for entry 4105660

Structure parameters

• Formula: C64 H56 Cl2 N6 O1.5 P2 Pt2
• Calculated formula: C64 H54 Cl2 N6 O1.5 P2 Pt2
• SMILES: [Pt]1(=C2N(c3c(N2[Pt](=C2N(c4c(N12)cccc4)Cc1ncccc1)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1)cccc3)Cc1ncccc1)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC.O
• 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: 20.6422 ± 0.0007 Å
• b: 12.4704 ± 0.0004 Å
• c: 24.1515 ± 0.0008 Å
• α: 90°
• β: 106.313 ± 0.001°
• γ: 90°
• Cell volume: 5966.7 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No