Information card for entry 1521276

Structure parameters

• Common name: [Ir(C3H6)(POCOP)] (7)
• Formula: C25 H45 Ir O2 P2
• Calculated formula: C25 H45 Ir O2 P2
• SMILES: [Ir]123([P](Oc4c2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc4)(C(C)(C)C)C(C)(C)C)[CH2]=[CH]3C
• Title of publication: Catalytic hydrogenation of liquid alkenes with a silica-grafted hydride pincer iridium(iii) complex: support for a heterogeneous mechanism
• Authors of publication: Rimoldi, M.; Fodor, D.; van Bokhoven, J. A.; Mezzetti, A.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 4575
• a: 16.2181 ± 0.0009 Å
• b: 10.735 ± 0.0006 Å
• c: 15.8712 ± 0.0008 Å
• α: 90°
• β: 107.894 ± 0.002°
• γ: 90°
• Cell volume: 2629.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No