Information card for entry 7010694

Structure parameters

• Formula: C16 H26 F8 Ir O4 P S
• Calculated formula: C16 H24 F8 Ir O4 P S
• SMILES: [Ir]1234([P](C)(C)C)([OH2])([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)C(F)(F)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Water, water, everywhere.† Synthesis and structures of perfluoroalkyl rhodium and iridium(III) compounds containing water ligands
• Authors of publication: Hughes, Russell P.; Lindner, Danielle C.; Smith, Jeremy M.; Zhang, Donghui; Incarvito, Christopher D.; Lam, Kin-Chung; Liable-Sands, Louise M.; Sommer, Roger D.; Rheingold, Arnold L.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 15
• Pages of publication: 2270
• a: 17.8926 ± 0.0002 Å
• b: 8.4162 ± 0.0002 Å
• c: 32.0068 ± 0.0002 Å
• α: 90°
• β: 99.5855 ± 0.0005°
• γ: 90°
• Cell volume: 4752.54 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.367
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No