Information card for entry 4073873

Structure parameters

• Formula: C22 H33 Cl2 F6 I Ir N4 P
• Calculated formula: C22 H33 Cl2 F6 I Ir N4 P
• SMILES: [Ir]12345(c6[n+](c(n(c6)C)C)Cn6cc[n+](C)c6C1)(I)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Aliphatic versus Aromatic C−H Activation in the Formation of Abnormal Carbenes with Iridium: A Combined Experimental and Theoretical Study
• Authors of publication: Viciano, Mónica; Feliz, Marta; Corberán, Rosa; Mata, Jose A.; Clot, Eric; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 5304
• a: 12.3869 ± 0.0006 Å
• b: 15.5378 ± 0.0007 Å
• c: 15.7627 ± 0.0007 Å
• α: 90°
• β: 102.102 ± 0.001°
• γ: 90°
• Cell volume: 2966.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0322
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No