Information card for entry 1551046

Structure parameters

• Chemical name: [Mo(C4H6)(OSi(OtBu)3)3]
• Formula: C40 H87 Mo O12 Si3
• Calculated formula: C40 H87 Mo O12 Si3
• SMILES: [Mo]12(O[Si]([O]2C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)[C](#[C]1C)C
• Title of publication: Reactive Coordinatively Saturated Mo(III) Complex: Exploiting the Adaptive Hapticity of Tris(tert-butoxy)silanolate Ligands
• Authors of publication: Pucino, Margherita; Allouche, Florian; Gordon, Christopher P.; Wörle, Michael; Mougel, Victor; Coperet, Christophe
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.5671 ± 0.0015 Å
• b: 21.407 ± 0.002 Å
• c: 19.204 ± 0.002 Å
• α: 90°
• β: 108.995 ± 0.002°
• γ: 90°
• Cell volume: 5273.7 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No