Information card for entry 4068587

Structure parameters

• Formula: C27.88 H36.76 Cl1.76 F6 Ir N5 P
• Calculated formula: C27.88 H36.76 Cl1.76 F6 Ir N5 P
• SMILES: [IrH2]([N]#CC)([N]#CC)([N]#CC)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[P](F)(F)(F)(F)(F)[F-].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: 8.3869 ± 0.0006 Å
• b: 13.1155 ± 0.001 Å
• c: 15.6637 ± 0.0012 Å
• α: 98.892 ± 0.001°
• β: 100.701 ± 0.001°
• γ: 97.511 ± 0.001°
• Cell volume: 1650 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No