Information card for entry 4084856

Structure parameters

• Formula: C28 H37 Cl2 F6 Ir N3 P
• Calculated formula: C28 H37 Cl2 F6 Ir N3 P
• SMILES: [Ir]12345([NH2][C@H](c6c1ccc1c6cccc1)C)(=C1N(C=CN1C)C)[c]1([c]3([c]2([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Highly Active Cp*Ir Catalyst at Low Temperatures Bearing an N-Heterocyclic Carbene Ligand and a Chelated Primary Benzylamine in Transfer Hydrogenation
• Authors of publication: Sabater, Sara; Baya, Miguel; Mata, Jose A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6830
• a: 11.9558 ± 0.0003 Å
• b: 15.5372 ± 0.0003 Å
• c: 18.1992 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3380.68 ± 0.14 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0555
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No