Information card for entry 7007226

Structure parameters

• Formula: C30.25 H25 Cl1.5 Fe Ir O P S
• Calculated formula: C30.25 H25 Cl1.5 Fe Ir O P S
• Title of publication: Parahydrogen studies of H2 addition to Ir(I) complexes containing chiral phosphine-thioether ligands: implications for catalysis.
• Authors of publication: Malacea, Raluca; Daran, Jean-Claude; Duckett, Simon B.; Dunne, John P.; Godard, Cyril; Manoury, Eric; Poli, Rinaldo; Whitwood, Adrian C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 27
• Pages of publication: 3350 - 3359
• a: 10.3886 ± 0.0011 Å
• b: 10.4105 ± 0.0011 Å
• c: 14.792 ± 0.0014 Å
• α: 70.514 ± 0.011°
• β: 79.099 ± 0.012°
• γ: 66.987 ± 0.012°
• Cell volume: 1384.9 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No