Information card for entry 4060811

Structure parameters

• Formula: C53 H47 B F4 Ir N P2
• Calculated formula: C53 H47 B F4 Ir N P2
• SMILES: [IrH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(ccc3ccc4cccc1c4c23)C(C)(C)C.[B](F)(F)(F)[F-]
• Title of publication: Interplay of Weak Interactions: An Iridium(III) System with an Agostic tert-Butyl but a Nonagostic Isopropyl Group
• Authors of publication: Clot, Eric; Eisenstein, Odile; Dubé, Tiffany; Faller, Jack W.; Crabtree, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 3
• Pages of publication: 575 - 580
• a: 11.1421 ± 0.0003 Å
• b: 11.4068 ± 0.0003 Å
• c: 17.9943 ± 0.0006 Å
• α: 80.692 ± 0.002°
• β: 81.153 ± 0.002°
• γ: 79.941 ± 0.002°
• Cell volume: 2203.6 ± 0.1 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for all reflections: 2.793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No