Information card for entry 4115108

Structure parameters

• Formula: C55 H52 B Cl3 F4 Ir N3 P2
• Calculated formula: C55 H52 B Cl3 F4 Ir N3 P2
• SMILES: [IrH2]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(cccc2)Cn2c1c[n+](c2)c1c(cc(cc1C)C)C.ClC(Cl)Cl.[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: 14.101 ± 0.0006 Å
• b: 14.2829 ± 0.0007 Å
• c: 14.4166 ± 0.0005 Å
• α: 79.144 ± 0.003°
• β: 64.676 ± 0.003°
• γ: 88.336 ± 0.003°
• Cell volume: 2573.2 ± 0.2 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections: 1.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No