Information card for entry 4509840

Structure parameters

• Common name: 13 [Cp*Ir(NH3)3]Cl2 in manuscript
• Formula: C10.5 H26 Cl2 Ir N3 O0.5
• Calculated formula: C10.5 H26 Cl2 Ir N3 O0.5
• SMILES: [Ir]1234([NH3])([NH3])([NH3])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[Cl-].[Cl-].OC
• 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: 10.3281 ± 0.0006 Å
• b: 13.3359 ± 0.0007 Å
• c: 24.1586 ± 0.0014 Å
• α: 90°
• β: 94.1269 ± 0.0014°
• γ: 90°
• Cell volume: 3318.8 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No