Information card for entry 7007225

Structure parameters

• Formula: C28 H29 Cl Fe Ir O P S
• Calculated formula: C28 H29 Cl Fe Ir O P S
• SMILES: [Ir]1(Cl)([P]([c]23[cH]4[Fe]56789%102([c]3([cH]5[cH]46)C[S]1C(C)(C)C)[cH]1[cH]7[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1)C#[O]
• 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: 14.6773 ± 0.0011 Å
• b: 8.0559 ± 0.0006 Å
• c: 21.5594 ± 0.0017 Å
• α: 90°
• β: 95.933 ± 0.002°
• γ: 90°
• Cell volume: 2535.5 ± 0.3 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 8
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No