Information card for entry 4068586

Structure parameters

• Formula: C27 H32 F6 Ir N2 P
• Calculated formula: C27 H32 F6 Ir N2 P
• SMILES: [IrH2]12345(=C6N(C=CN6c6c(cc(cc6C)C)C)c6c(cc(cc6C)C)C)[cH]6[cH]5[cH]4[cH]3[cH]2[cH]16.[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: 16.074 ± 0.001 Å
• b: 10.979 ± 0.0006 Å
• c: 16.1079 ± 0.001 Å
• α: 90°
• β: 111.065 ± 0.001°
• γ: 90°
• Cell volume: 2652.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No