Information card for entry 4070041

Structure parameters

• Formula: C45 H39 Cl2 F3 Ir N O3 P2 S2
• Calculated formula: C45 H39 Cl2 F3 Ir N O3 P2 S2
• SMILES: [Ir]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([N]#CC)C(=S)C=CC=C1.S(=O)(=O)([O-])C(F)(F)F.ClCCl
• Title of publication: Annulation of an Iridabenzene through Formal Cycloaddition Reactions with Organonitriles
• Authors of publication: Dalebrook, Andrew F.; Wright, L. James
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 18
• Pages of publication: 5536
• a: 11.751 ± 0.0004 Å
• b: 14.494 ± 0.0004 Å
• c: 26.2936 ± 0.0008 Å
• α: 90°
• β: 96.204 ± 0.002°
• γ: 90°
• Cell volume: 4452.1 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 9
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No