Information card for entry 7001959

Structure parameters

• Formula: C45 H54 Cl Ir N2
• Calculated formula: C45 H54 Cl Ir N2
• SMILES: [Ir]123(Cl)(=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
• 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: 11.652 ± 0.0002 Å
• b: 28.9269 ± 0.0003 Å
• c: 11.7784 ± 0.0002 Å
• α: 90°
• β: 106.672 ± 0.0005°
• γ: 90°
• Cell volume: 3803.1 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0433
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for all reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0226
• Weighted residual factors for all reflections included in the refinement: 0.0226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0769
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No