Information card for entry 4073245

Structure parameters

• Formula: C35 H50 Cl6 F12 Ir2 N4 O P2
• Calculated formula: C35 H50 Cl6 F12 Ir2 N4 O P2
• SMILES: OC.[Ir]123456(Cl)(=C7N(C)C(Cl)=C(N7C[CH]1=[CH2]2)Cl)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 8.6793 ± 0.0005 Å
• b: 11.7118 ± 0.0007 Å
• c: 11.852 ± 0.0007 Å
• α: 84.111 ± 0.001°
• β: 79.798 ± 0.001°
• γ: 84.993 ± 0.001°
• Cell volume: 1176.51 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No