Information card for entry 7002077

Structure parameters

• Formula: C19 H32 Cl Ir N2
• Calculated formula: C19 H32 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4N(C=CN4C(C)(C)C)C(C)(C)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: 11.1962 ± 0.0004 Å
• b: 19.4417 ± 0.0006 Å
• c: 17.7586 ± 0.0006 Å
• α: 90°
• β: 91.4342 ± 0.0015°
• γ: 90°
• Cell volume: 3864.4 ± 0.2 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.043
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No