Information card for entry 4115110

Structure parameters

• Formula: C53 H49 B Cl6 F4 Ir N3 P2
• Calculated formula: C53 H49 B Cl6 F4 Ir N3 P2
• Title of publication: Abnormal Ligand Binding and Reversible Ring Hydrogenation in the Reaction of Imidazolium Salts with IrH5(PPh3)2
• Authors of publication: Stephan Gründemann; Anes Kovacevic; Martin Albrecht; Jack W. Faller; Robert H. Crabtree
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10473 - 10481
• a: 10.7855 ± 0.0004 Å
• b: 22.7449 ± 0.0011 Å
• c: 11.3115 ± 0.0004 Å
• α: 90°
• β: 101.571 ± 0.003°
• γ: 90°
• Cell volume: 2718.49 ± 0.19 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 8
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections: 1.01
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No