Information card for entry 4111446

Structure parameters

• Formula: C22 H26 F6 Ir N4 P
• Calculated formula: C22 H26 F6 Ir N4 P
• SMILES: [Ir]1234([n]5c(C[N]3(Cc3[n]1c(ccc3)C)Cc1[n]2c(ccc1)C)cccc5)[CH2]=[CH2]4.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: IrII(ethene): Metal or Carbon Radical?
• Authors of publication: Dennis G. H. Hetterscheid; Jasper Kaiser; Eduard Reijerse; Theo P. J. Peters; Simone Thewissen; Arno N. J. Blok; Jan M. M. Smits; René de Gelder; Bas de Bruin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1895 - 1905
• a: 13.9423 ± 0.001 Å
• b: 13.2295 ± 0.0014 Å
• c: 14.7294 ± 0.0015 Å
• α: 90°
• β: 116.392 ± 0.01°
• γ: 90°
• Cell volume: 2433.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections: 0.114
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections: 1.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No