Information card for entry 7008160

Structure parameters

• Formula: C33 H42 Cl Ir O7 P2
• Calculated formula: C33 H42 Cl Ir O7 P2
• SMILES: [Ir](Cl)([P]1(c2ccccc2)[C@]2(O[C@@]3(O[C@@](O[C@]1(C3)C)(C2)C)C)C)([P]1(c2ccccc2)[C@]2(O[C@@]3(O[C@@](O[C@]1(C3)C)(C2)C)C)C)C#[O].[Ir](Cl)([P]1(c2ccccc2)[C@@]2(O[C@]3(O[C@](O[C@@]1(C3)C)(C2)C)C)C)([P]1(c2ccccc2)[C@@]2(O[C@]3(O[C@](O[C@@]1(C3)C)(C2)C)C)C)C#[O]
• Title of publication: Phenylphosphatrioxa-adamantanes: bulky, robust, electron-poor ligands that give very efficient rhodium(I) hydroformylation catalysts.
• Authors of publication: Baber, R. Angharad; Clarke, Matthew L.; Heslop, Katie M.; Marr, Andrew C.; Orpen, A. Guy; Pringle, Paul G.; Ward, Andrew; Zambrano-Williams, Damaris E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 6
• Pages of publication: 1079 - 1085
• a: 8.476 ± 0.0011 Å
• b: 13.0531 ± 0.0014 Å
• c: 16.115 ± 0.002 Å
• α: 93.375 ± 0.011°
• β: 102.595 ± 0.012°
• γ: 100.232 ± 0.011°
• Cell volume: 1703.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No