Information card for entry 4084857

Structure parameters

• Formula: C33 H47 F6 Ir N3 P
• Calculated formula: C33 H47 F6 Ir N3 P
• SMILES: [Ir]12345([c]6([c]3([c]2(C)[c]4([c]16C)C)C)C)(=C1N(CCCC)C=CN1CCCC)[NH2][C@H](c1c2ccccc2ccc51)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 11.2778 ± 0.0002 Å
• b: 9.17011 ± 0.00016 Å
• c: 16.388 ± 0.0003 Å
• α: 90°
• β: 91.3639 ± 0.0016°
• γ: 90°
• Cell volume: 1694.34 ± 0.05 ų
• Cell temperature: 200 ± 0.14 K
• Ambient diffraction temperature: 200 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections included in the refinement: 0.0376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No