Information card for entry 7001958

Structure parameters

• Formula: C51 H61 Cl2 F6 Ir N3 P
• Calculated formula: C51 H61 Cl2 F6 Ir N3 P
• SMILES: [Ir]123(=C4N([C@H]5[C@@H](N4c4c(cccc4C(C)C)C(C)C)c4cccc6cccc5c46)c4c(cccc4C(C)C)C(C)C)([CH]4=[CH]1CC[CH]2=[CH]3CC4)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Stable crystalline annulated diaminocarbenes: coordination with rhodium(i), iridium(i) and catalytic hydroformylation studies
• Authors of publication: Dastgir, Sarim; Coleman, Karl S.; Cowley, Andrew R.; Green, Malcolm L. H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7203
• a: 18.6624 ± 0.0003 Å
• b: 15.6085 ± 0.0002 Å
• c: 16.6277 ± 0.0003 Å
• α: 90°
• β: 90.01 ± 0.0006°
• γ: 90°
• Cell volume: 4843.52 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No