Information card for entry 4081838

Structure parameters

• Formula: C23 H30 Cl Ir N2
• Calculated formula: C23 H30 Cl Ir N2
• SMILES: c12ccccc1C1=[N]([C@@H]3CCCC[C@H]3N1)[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: 8.3296 ± 0.0001 Å
• b: 27.2674 ± 0.0007 Å
• c: 11.157 ± 0.0003 Å
• α: 90°
• β: 93.098 ± 0.002°
• γ: 90°
• Cell volume: 2530.35 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No