Information card for entry 4076806

Structure parameters

• Formula: C29 H44 Ir O P
• Calculated formula: C29 H44 Ir O P
• SMILES: c1(c(cc(C(C)(C)C)cc1C(C)(C)C)C(C)(C)C)P=[Ir]1234([c]5([c]3([c]4([c]2([c]15C)C)C)C)C)C#[O]
• Title of publication: Synthesis of Novel Terminal Iridium Phosphinidene Complexes
• Authors of publication: Termaten, Arjan T.; Nijbacker, Tom; Schakel, Marius; Lutz, Martin; Spek, Anthony L.; Lammertsma, Koop
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 15
• Pages of publication: 3196
• a: 18.0642 ± 0.0001 Å
• b: 14.7379 ± 0.0001 Å
• c: 10.5269 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2802.56 ± 0.04 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No