Information card for entry 7002076

Structure parameters

• Formula: C13 H22 Cl Ir N2
• Calculated formula: C13 H22 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4N(CCN4C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: N-heterocyclic carbenes of iridium(I): ligand effects on the catalytic activity in transfer hydrogenation
• Authors of publication: Zinner, Sandra C.; Rentzsch, Christoph F.; Herdtweck, Eberhardt; Herrmann, Wolfgang A.; Kühn, Fritz E.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7055
• a: 7.2573 ± 0.0001 Å
• b: 12.3428 ± 0.0001 Å
• c: 15.7279 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1408.83 ± 0.02 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0151
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No