Information card for entry 4087578

Structure parameters

• Common name: Imidazolium salt
• Formula: C17 H17 I2 N2 P
• Calculated formula: C17 H17 I2 N2 P
• SMILES: c1(n(c(c[n+]1C)I)C)P(c1ccccc1)c1ccccc1.[I-]
• 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: 7.549 ± 0.003 Å
• b: 8.518 ± 0.004 Å
• c: 14.909 ± 0.007 Å
• α: 82.126 ± 0.007°
• β: 86.228 ± 0.008°
• γ: 80.974 ± 0.007°
• Cell volume: 936.9 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No