Information card for entry 4068591

Structure parameters

• Formula: C29 H37 F6 Ir N5 P
• Calculated formula: C29 H37 F6 Ir N5 P
• SMILES: [Ir]1([N]#CC)([N]#CC)([N]#CC)(=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C1)C)C)CC.[P](F)(F)(F)(F)(F)[F-]
• 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: 11.6306 ± 0.001 Å
• b: 20.3394 ± 0.0018 Å
• c: 26.673 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6309.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No