Information card for entry 4327526

Structure parameters

• Formula: C54 H47 B F4 Ir N O P2
• Calculated formula: C54 H47 B F4 Ir N O P2
• SMILES: [IrH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2c(ccc3ccc4cccc1c4c23)C(C)(C)C)C#[O].[B](F)(F)(F)[F-]
• Title of publication: A cis-IrL(CO) Group Responds to Increasing Steric Bulk of L by M-L Stretching, Not M-C-O Tilting or Bending
• Authors of publication: Tiffany Dubé; J. W. Faller; Robert H. Crabtree
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5561 - 5565
• a: 10.1303 ± 0.0002 Å
• b: 15.1748 ± 0.0003 Å
• c: 29.5914 ± 0.0005 Å
• α: 90°
• β: 93.227 ± 0.001°
• γ: 90°
• Cell volume: 4541.73 ± 0.15 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 8
• 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: 0.0332
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections: 0.909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No