Information card for entry 4073244

Structure parameters

• Formula: C19 H29 Cl F6 Ir N2 O P
• Calculated formula: C19 H29 Cl F6 Ir N2 O P
• SMILES: [Ir]123456(=C7N(C(=C(N7C[CH]2=[CH2]1)C)C)C)(Cl)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: “Cp*Ir(III)” Complexes with Hemicleaveable Ligands of the TypeN-Alkenyl Imidazolin-2-ylidene. Reactivity and Catalytic Properties
• Authors of publication: Corberán, Rosa; Sanaú, Mercedes; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 3492
• a: 12.2199 ± 0.001 Å
• b: 14.7477 ± 0.0012 Å
• c: 14.6193 ± 0.0012 Å
• α: 90°
• β: 104.305 ± 0.002°
• γ: 90°
• Cell volume: 2552.9 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• 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: 0.083
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No