Information card for entry 4072426

Structure parameters

• Formula: C33 H50 Ir N O3 P2
• Calculated formula: C33 H50 Ir N O3 P2
• SMILES: [Ir]12([P](c3c(N(c4ccc(cc4[P]1(C(C)C)C(C)C)C)C2OC(C)(C)C)ccc(c3)C)(C(C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Synthesis and Reactivity of Iridium(III) Dihydrido Aminocarbenes
• Authors of publication: Whited, Matthew T.; Grubbs, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 5737
• a: 10.64 ± 0.003 Å
• b: 11.968 ± 0.003 Å
• c: 14.554 ± 0.004 Å
• α: 85.152 ± 0.005°
• β: 75.576 ± 0.004°
• γ: 67.644 ± 0.004°
• Cell volume: 1659.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No