Information card for entry 4087573

Structure parameters

• Formula: C57 H50 B Cl2 Cu F4 N4 P4
• Calculated formula: C57 H50 B Cl2 Cu F4 N4 P4
• SMILES: [B](F)(F)(F)[F-].c1n(c2c(n1)[P](c1ccccc1)(c1ccccc1)[Cu]1([P]2(c2ccccc2)c2ccccc2)[P](c2c(n(cn2)C)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C.C(Cl)Cl
• Title of publication: Synthesis, Structure, and Coordination Chemistry of Phosphine-Functionalized Imidazole/Imidazolium Salts and Cleavage of a C‒P Bond in an NHC‒Phosphenium Salt using a Pd(0) Precursor
• Authors of publication: Karthik, Vedhagiri; Gupta, Vivek; Anantharaman, Ganapathi
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 15
• Pages of publication: 3713
• a: 17.196 ± 0.003 Å
• b: 15.932 ± 0.003 Å
• c: 22.311 ± 0.005 Å
• α: 90°
• β: 112.46 ± 0.03°
• γ: 90°
• Cell volume: 5649 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No