Information card for entry 4084855

Structure parameters

• Formula: C33 H47 F6 Ir N3 P
• Calculated formula: C33 H47 F6 Ir N3 P
• SMILES: [Ir]12345([c]6(C)[c]3([c]5(C)[c]2([c]46C)C)C)([NH2]C(c2c1ccc1c2cccc1)C)=C1N(CCCC)C=CN1CCCC.[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: 8.71445 ± 0.00014 Å
• b: 11.7851 ± 0.0002 Å
• c: 17.6537 ± 0.0003 Å
• α: 101.741 ± 0.0016°
• β: 102.169 ± 0.0014°
• γ: 101.985 ± 0.0016°
• Cell volume: 1674.7 ± 0.05 ų
• Cell temperature: 199 ± 3 K
• Ambient diffraction temperature: 199 ± 3 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No