Information card for entry 4078242

Structure parameters

• Formula: C25 H37 Cl3 F6 Ir N4 O5 P
• Calculated formula: C25 H37 Cl3 F6 Ir N4 O5 P
• SMILES: CC(C)[C@H]1COC2c3cccc4[C@@]56C(=C[Ir]([N]1=2)([n]34)([NH]5[C@H](CO6)C(C)C)([NH]=C(C)OC)Cl)C(=O)OC.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Multiple Carbon‒Carbon and Carbon‒Metal Bond Formation from an Iridium-pybox Complex and Electron-Poor Terminal Alkynes: Synthesis of Iridium Complexes with a Novel κ4N,N,N,C Tetradentate Ligand
• Authors of publication: Paredes, Paloma; Vega, Esmeralda; Díez, Josefina; Gamasa, M. Pilar
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 9
• Pages of publication: 3798
• a: 11.6533 ± 0.0001 Å
• b: 19.0689 ± 0.0001 Å
• c: 15.6811 ± 0.0001 Å
• α: 90°
• β: 104.075 ± 0.001°
• γ: 90°
• Cell volume: 3379.97 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No