Information card for entry 4073820

Structure parameters

• Formula: C23 H32 Ir O P S
• Calculated formula: C23 H32 Ir O P S
• SMILES: [Ir]1234([S]=P(C5=C(O1)Cc1c5cccc1)(C(C)C)C(C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: Exploring the Utility of Neutral Rhodium and Iridium κ2-P,Oand κ2-P(S),OComplexes as Catalysts for Alkene Hydrogenation and Hydrosilylation
• Authors of publication: Hesp, Kevin D.; Wechsler, Dominik; Cipot, Judy; Myers, Anne; McDonald, Robert; Ferguson, Michael J.; Schatte, Gabriele; Stradiotto, Mark
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 5430
• a: 11.2382 ± 0.001 Å
• b: 16.8261 ± 0.0015 Å
• c: 12.6211 ± 0.0011 Å
• α: 90°
• β: 112.26 ± 0.0013°
• γ: 90°
• Cell volume: 2208.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No