Information card for entry 4111445

Structure parameters

• Formula: C23 H28 F12 Ir N4 P2
• Calculated formula: C23 H28 F12 Ir N4 P2
• SMILES: [Ir]1234([CH2]=[CH2]1)[n]1c(C[N]4(Cc4[n]2c(ccc4)C)Cc2[n]3c(ccc2)C)cccc1C.[P](F)(F)(F)(F)(F)[F-].[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: 13.072 ± 0.002 Å
• b: 12.454 ± 0.002 Å
• c: 18.86 ± 0.003 Å
• α: 90°
• β: 109.734 ± 0.011°
• γ: 90°
• Cell volume: 2890.1 ± 0.8 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.1011
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No