Information card for entry 4513999

Structure parameters

• Common name: Iridiumcpstarnpligand
• Formula: C25 H39 Cl F3 Ir N O3 P S
• Calculated formula: C25 H39 Cl F3 Ir N O3 P S
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(Cl)[n]2ccccc2C[P]1(C(C)(C)C)C(C)(C)C)C)C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: A Base and Solvent-Free Ruthenium-Catalyzed Alkylation of Amines
• Authors of publication: Celaje, Jeff Joseph A.; Zhang, Xingyue; Zhang, Forrest; Kam, Lisa; Herron, Jessica R.; Williams, Travis J.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1136
• a: 8.1455 ± 0.0008 Å
• b: 16.5588 ± 0.0016 Å
• c: 20.962 ± 0.002 Å
• α: 90°
• β: 94.132 ± 0.002°
• γ: 90°
• Cell volume: 2820 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No