Information card for entry 7010697

Structure parameters

• Formula: C49 H41 B Cl2 F31 Ir O1.5 P
• Calculated formula: C49 H38 B Cl2 F31 Ir O1.5 P
• 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: 12.9162 ± 0.0003 Å
• b: 34.8748 ± 0.0006 Å
• c: 13.292 ± 0.0003 Å
• α: 90°
• β: 98.6911 ± 0.0003°
• γ: 90°
• Cell volume: 5918.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2404
• Weighted residual factors for all reflections included in the refinement: 0.2607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No