Information card for entry 4081840

Structure parameters

• Formula: C31 H32 Cl Ir N2
• Calculated formula: C31 H32 Cl Ir N2
• SMILES: c12ccccc1C1=[N]([C@@H]([C@@H](c3ccccc3)N1)c1ccccc1)[Ir]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)Cl
• Title of publication: Cyclometalation of (2R,5R)-2,5-Diphenylpyrrolidine and 2-Phenyl-2-imidazoline Ligands with Half-Sandwich Iridium(III) and Rhodium(III) Complexes
• Authors of publication: Féghali, Elias; Barloy, Laurent; Issenhuth, Jean-Thomas; Karmazin-Brelot, Lydia; Bailly, Corinne; Pfeffer, Michel
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6186
• a: 12.9999 ± 0.0004 Å
• b: 13.803 ± 0.0004 Å
• c: 15.2522 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2736.82 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No