Information card for entry 4067713

Structure parameters

• Formula: C31 H36 F6 Ir N2 O P
• Calculated formula: C31 H36 F6 Ir N2 O P
• SMILES: [Ir]12345([N]6C(C)(C)COC=6c6ccccc6C=C1c1ccccc1)([N]#CC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Reactions of Cyclometalated Oxazoline Half-Sandwich Complexes of Iridium and Ruthenium with Alkynes and CO
• Authors of publication: Davies, David L.; Al-Duaij, Omar; Fawcett, John; Singh, Kuldip
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 1413
• a: 13.9443 ± 0.001 Å
• b: 12.4836 ± 0.0008 Å
• c: 18.8176 ± 0.0013 Å
• α: 90°
• β: 106.414 ± 0.001°
• γ: 90°
• Cell volume: 3142.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No