Information card for entry 4073872

Structure parameters

• Formula: C22 H32 Br Cl3 F6 Ir N4 P
• Calculated formula: C22 H32 Br Cl3 F6 Ir N4 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].ClC(Cl)Cl.[Ir]12345(Br)(=C6N(CCn7c1c[n+](C)c7C)C=CN6C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 11.2711 ± 0.0009 Å
• b: 9.1727 ± 0.0008 Å
• c: 14.3367 ± 0.0011 Å
• α: 90°
• β: 90.512 ± 0.002°
• γ: 90°
• Cell volume: 1482.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No