Information card for entry 4079327

Structure parameters

• Formula: C45 H56 F3 N3 O4 Os S
• Calculated formula: C45 H56 F3 N3 O4 Os S
• SMILES: [Os]123456([NH]=C(O1)c1ccccc1)(=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)[c]1([cH]2[cH]6[c]5([cH]4[cH]31)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Selective Hydration of Nitriles to Amides Promoted by an Os‒NHC Catalyst: Formation and X-ray Characterization of κ2-Amidate Intermediates
• Authors of publication: Buil, María L.; Cadierno, Victorio; Esteruelas, Miguel A.; Gimeno, José; Herrero, Juana; Izquierdo, Susana; Oñate, Enrique
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6861
• a: 12.016 ± 0.0007 Å
• b: 26.7052 ± 0.0016 Å
• c: 13.3195 ± 0.0008 Å
• α: 90°
• β: 93.049 ± 0.001°
• γ: 90°
• Cell volume: 4268 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No