Information card for entry 4073243

Structure parameters

• Formula: C19 H29 Cl3 F6 Ir N2 P
• Calculated formula: C19 H29 Cl3 F6 Ir N2 P
• SMILES: [Ir]123456(Cl)(=C7N(C=CN7CC[CH]1=[CH2]2)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
• 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: 12.7251 ± 0.0007 Å
• b: 14.1698 ± 0.0008 Å
• c: 14.1577 ± 0.0008 Å
• α: 90°
• β: 100.324 ± 0.001°
• γ: 90°
• Cell volume: 2511.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No