Information card for entry 4111449

Structure parameters

• Formula: C21 H24 Cl F6 Ir N4 P
• Calculated formula: C21 H24 Cl F6 Ir N4 P
• 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: 10.5432 ± 0.0002 Å
• b: 16.3409 ± 0.0003 Å
• c: 13.4964 ± 0.0003 Å
• α: 90°
• β: 94.8074 ± 0.0009°
• γ: 90°
• Cell volume: 2317.05 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No