Information card for entry 4509837

Structure parameters

• Common name: 10 [Cp*Ir(Gly)]3(OTf)3 in manuscript
• Formula: C42 H63 F9 Ir3 N3 O16 S3
• Calculated formula: C42 H63 F9 Ir3 N3 O16 S3
• 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: 12.8738 ± 0.0018 Å
• b: 16.382 ± 0.002 Å
• c: 26.73 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5637.3 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No