Information card for entry 4509839

Structure parameters

• Common name: 12 [Cp*Ir(Aib)NH3]Cl in manuscript
• Formula: C14 H26 Cl Ir N2 O2
• Calculated formula: C14 H26 Cl Ir N2 O2
• SMILES: [Ir]12345(OC(=O)C(C)(C)[NH2]1)([NH3])[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-]
• Title of publication: Alcohol Amination with Aminoacidato Cp*Ir(III)-Complexes as Catalysts: Dissociation of the Chelating Ligand during Initiation
• Authors of publication: Wöckel, Simone; Plessow, Philipp; Schelwies, Mathias; Brinks, Marion K.; Rominger, Frank; Hofmann, Peter; Limbach, Michael
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 152
• a: 8.9727 ± 0.0006 Å
• b: 10.0097 ± 0.0007 Å
• c: 10.1814 ± 0.0007 Å
• α: 75.441 ± 0.001°
• β: 78.89 ± 0.001°
• γ: 68.698 ± 0.001°
• Cell volume: 819.37 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0301
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No