Information card for entry 4327527

Structure parameters

• Formula: C50 H39 F6 Ir N O P3
• Calculated formula: C50 H39 F6 Ir N O P3
• SMILES: [IrH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2cccc3ccc4cccc1c4c23)C#[O].[P](F)(F)(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: 14.1286 ± 0.0002 Å
• b: 14.0197 ± 0.0002 Å
• c: 22.5044 ± 0.0003 Å
• α: 90°
• β: 103.321 ± 0.0008°
• γ: 90°
• Cell volume: 4337.7 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.031
• Goodness-of-fit parameter for all reflections: 0.76
• Goodness-of-fit parameter for all reflections included in the refinement: 0.76
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No