Information card for entry 7712877

Structure parameters

• Formula: C34 H45 F3 Ir N3 O4 S Si
• Calculated formula: C34 H45 F3 Ir N3 O4 S Si
• SMILES: [IrH]12([Si](Oc3[n]1ccc(c3)C)(C(C)(C)C)C(C)(C)C)(OS(=O)(=O)C(F)(F)F)[n]1ccc(cc1c1[n]2ccc(c1)C)C.c1(ccccc1)C
• Title of publication: Iridium-(κ2-NSi) Catalyzed Dehydrogenation of Formic Acid: Effect of Auxiliary Ligands on the Catalytic Performance
• Authors of publication: Gomez-España, Alejandra; Lopez-Morales, Jorge L; Español-Sanchez, Belinda; García-Orduña, Pilar; Lahoz, Fernando J.; Iglesias, Manuel; Fernandez-Alvarez, Francisco J
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 15.8989 ± 0.0006 Å
• b: 19.4839 ± 0.0007 Å
• c: 11.8251 ± 0.0004 Å
• α: 90°
• β: 91.561 ± 0.002°
• γ: 90°
• Cell volume: 3661.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7294 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No