Information card for entry 4064350

Structure parameters

• Common name: 6-KetoMes-IrCOCl
• Formula: C26 H28 Cl Ir N2 O4
• Calculated formula: C26 H28 Cl Ir N2 O4
• SMILES: [Ir](=C1N(C(=O)C(C(=O)N1c1c(cc(cc1C)C)C)(C)C)c1c(cc(cc1C)C)C)(Cl)(C#[O])C#[O]
• Title of publication: Olefin Metathesis Catalysts ContainingN,N′-Diamidocarbenes
• Authors of publication: Moerdyk, Jonathan P.; Bielawski, Christopher W.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2278
• a: 14.801 ± 0.003 Å
• b: 8.9845 ± 0.0018 Å
• c: 19.229 ± 0.004 Å
• α: 90°
• β: 95.39 ± 0.03°
• γ: 90°
• Cell volume: 2545.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0269
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No