Information card for entry 1508846

Structure parameters

• Common name: 2a in manuscript
• Formula: C12.5 H20 Cl2 Ir N O2
• Calculated formula: C12.5 H20 Cl2 Ir N O2
• SMILES: [Ir]12345(Cl)(OC(=O)C[NH2]1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(Cl)Cl
• Title of publication: Selective Alkylation of Amines with Alcohols by Cp*-Iridium(III) Half-Sandwich Complexes.
• Authors of publication: Wetzel, Alexander; Wöckel, Simone; Schelwies, Mathias; Brinks, Marion K.; Rominger, Frank; Hofmann, Peter; Limbach, Michael
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 266 - 269
• a: 12.8975 ± 0.0007 Å
• b: 14.6754 ± 0.0008 Å
• c: 16.4298 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3109.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0193
• Residual factor for significantly intense reflections: 0.0169
• Weighted residual factors for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections included in the refinement: 0.0347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No