Information card for entry 7016798

Structure parameters

• Common name: Cp*Ir(C,C)I (4)
• Formula: C34 H45 I Ir N3
• Calculated formula: C34 H45 I Ir N3
• SMILES: [Ir]12345(I)(=C6N(C=CN6C(C)C)c6c1cccc6Nc1c(cccc1C(C)C)C(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• 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: 13.219 ± 0.004 Å
• b: 8.444 ± 0.003 Å
• c: 29.021 ± 0.009 Å
• α: 90°
• β: 95.654 ± 0.005°
• γ: 90°
• Cell volume: 3223.6 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No