Information card for entry 4509838

Structure parameters

• Common name: 11 [Cp*Ir(Gly)MeCN]OTf in manuscript
• Formula: C15 H22 F3 Ir N2 O5 S
• Calculated formula: C15 H22 F3 Ir N2 O5 S
• SMILES: [Ir]12345(OC(=O)C[NH2]1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
• 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: 26.456 ± 0.002 Å
• b: 8.5874 ± 0.0007 Å
• c: 21.4517 ± 0.0018 Å
• α: 90°
• β: 121.888 ± 0.001°
• γ: 90°
• Cell volume: 4138.1 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No