Information card for entry 4087570

Structure parameters

• Common name: Ni-Phos complex
• Formula: C28 H24 Cl2 N2 Ni P2
• Calculated formula: C28 H24 Cl2 N2 Ni P2
• SMILES: c1n(c2c(n1)[P](c1ccccc1)(c1ccccc1)[Ni](Cl)(Cl)[P]2(c1ccccc1)c1ccccc1)C
• 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: 11.1368 ± 0.0011 Å
• b: 15.2765 ± 0.0016 Å
• c: 15.4532 ± 0.0016 Å
• α: 90.841 ± 0.002°
• β: 91.159 ± 0.002°
• γ: 103.421 ± 0.002°
• Cell volume: 2556.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No