Information card for entry 4111444

Structure parameters

• Formula: C23 H28 F6 Ir N4 P
• Calculated formula: C23 H28 F6 Ir N4 P
• 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-]
• 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: 9.1802 ± 0.0019 Å
• b: 11.5828 ± 0.0018 Å
• c: 23.581 ± 0.004 Å
• α: 90°
• β: 101.193 ± 0.019°
• γ: 90°
• Cell volume: 2459.7 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections: 0.1314
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No