Information card for entry 7016802

Structure parameters

• Common name: [Cp*Ir(C,NH2)I][CF3CO2] (8)
• Formula: C49 H90 F3 I Ir N3 O2
• Calculated formula: C24 H30 F3 I Ir N3 O2
• SMILES: [Ir]12345(I)([NH2]c6c(N7C=1N(C=C7)C(C)C)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(C(=O)[O-])(F)(F)F
• Title of publication: Variable coordination of amine functionalised N-heterocyclic carbene ligands to Ru, Rh and Ir: C-H and N-H activation and catalytic transfer hydrogenation.
• Authors of publication: Cross, Warren B.; Daly, Christopher G.; Boutadla, Youcef; Singh, Kuldip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 38
• Pages of publication: 9722 - 9730
• a: 16.957 ± 0.003 Å
• b: 10.36 ± 0.002 Å
• c: 21.186 ± 0.004 Å
• α: 90°
• β: 110.741 ± 0.004°
• γ: 90°
• Cell volume: 3480.6 ± 1.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No