Information card for entry 4509836

Structure parameters

• Common name: 9 Cp*Ir(Aib)Cl in manuscript
• Formula: C14 H23 Cl Ir N O2
• Calculated formula: C14 H23 Cl Ir N O2
• SMILES: [Ir]12345(Cl)(OC(=O)C(C)(C)[NH2]1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 9.1576 ± 0.0006 Å
• b: 11.2916 ± 0.0008 Å
• c: 16.2687 ± 0.0011 Å
• α: 99.653 ± 0.001°
• β: 91.159 ± 0.001°
• γ: 91.704 ± 0.001°
• Cell volume: 1657.2 ± 0.2 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: 0.0553
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No