Information card for entry 1549242

Structure parameters

• Formula: C18 H32 F3 Mn O6 P2 S
• Calculated formula: C18 H32 F3 Mn O6 P2 S
• SMILES: [Mn]1([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(OS(=O)(=O)C(F)(F)F)(C#[O])(C#[O])C#[O]
• Title of publication: Mn(i) organometallics containing the iPr2P(CH2)2PiPr2 ligand for the catalytic hydration of aromatic nitriles
• Authors of publication: Garduño, Jorge A.; Arévalo, Alma; Flores-Alamo, Marcos; García, Juventino J.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 2606
• a: 8.6949 ± 0.0006 Å
• b: 13.9549 ± 0.0009 Å
• c: 19.9508 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2420.8 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No