Information card for entry 4089605

Structure parameters

• Formula: C30 H66 F3 Ir N O4 P3 S
• Calculated formula: C30 H66 F3 Ir N O4 P3 S
• SMILES: [Ir]123([P](CC)(CC)CC)([P](CC)(CC)CC)([P](CC)(CC)CC)[CH2]=[CH]1[CH]2=[CH]3NC(C)(C)C.S(=O)(=O)([O-])C(F)(F)F.O=C(C)C
• Title of publication: Synthesis, Spectroscopy, Structure, and Reactivity of Azapentadienyl-Rhodium-Phosphine and Azapentadienyl-Iridium-Phosphine Complexes1
• Authors of publication: Bleeke, John R.; Anutrasakda, Wipark; Rath, Nigam P.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6410
• a: 20.3406 ± 0.0014 Å
• b: 9.5021 ± 0.0007 Å
• c: 22.0175 ± 0.0014 Å
• α: 90°
• β: 115.453 ± 0.003°
• γ: 90°
• Cell volume: 3842.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No