Information card for entry 4115109

Structure parameters

• Formula: C48 H47 B F4 Ir N3 P2
• Calculated formula: C48 H47 B F4 Ir N3 P2
• SMILES: [IrH2]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(cccc2)Cn2c1c[n+](c2)C(C)C.[B](F)(F)(F)[F-]
• 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: 9.4493 ± 0.0002 Å
• b: 20.6687 ± 0.0006 Å
• c: 22.0865 ± 0.0006 Å
• α: 90°
• β: 90.16 ± 0.002°
• γ: 90°
• Cell volume: 4313.58 ± 0.19 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 7
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.035
• Goodness-of-fit parameter for all reflections: 0.905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No