Information card for entry 4068589

Structure parameters

• Formula: C29 H37 Cl4 F6 Ir N5 P
• Calculated formula: C29 H37 Cl4 F6 Ir N5 P
• SMILES: [IrH]1([N]#CC)([N]#CC)([N]#CC)=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C1)C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
• Title of publication: LabileN-Heterocyclic Carbene Complexes of Iridium
• Authors of publication: Torres, Olga; Martín, Marta; Sola, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 863
• a: 8.1151 ± 0.0006 Å
• b: 12.2121 ± 0.0009 Å
• c: 18.4128 ± 0.0014 Å
• α: 93.213 ± 0.002°
• β: 92.829 ± 0.002°
• γ: 91.661 ± 0.002°
• Cell volume: 1818.7 ± 0.2 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 0.76
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No