Information card for entry 4509835

Structure parameters

• Common name: 7 Cp*Ir(Gly)I in manuscript
• Formula: C15.5 H19 I Ir N O2
• Calculated formula: C15.5 H19 I Ir N O2
• SMILES: [Ir]12345(I)([NH2]CC(=O)O1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.CCCCC
• 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: 9.0412 ± 0.0004 Å
• b: 31.3975 ± 0.0015 Å
• c: 12.3426 ± 0.0006 Å
• α: 90°
• β: 96.356 ± 0.001°
• γ: 90°
• Cell volume: 3482.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No