Information card for entry 4073874

Structure parameters

• Formula: C24 H35 Cl7 F6 Ir N4 P
• Calculated formula: C24 H35 Cl7 F6 Ir N4 P
• SMILES: [Ir]12345(c6[n+](c(n(c6)C)C)CCn6c1c[n+](C)c6C)(Cl)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].ClC(Cl)Cl.ClC(Cl)Cl
• 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: 38.213 ± 0.002 Å
• b: 8.3789 ± 0.0005 Å
• c: 23.3134 ± 0.0015 Å
• α: 90°
• β: 102.608 ± 0.001°
• γ: 90°
• Cell volume: 7284.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No