Information card for entry 1551051

Structure parameters

• Chemical name: [Mo(C4H8)(OSi(OtBu)3)3]
• Formula: C40 H89 Mo O12 Si3
• Calculated formula: C40 H89 Mo O12 Si3
• SMILES: [CH2]1=[C](C)(C)[Mo]1(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)O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)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: 18.388 ± 0.019 Å
• b: 22.712 ± 0.006 Å
• c: 26.4 ± 0.03 Å
• α: 90°
• β: 150.1 ± 0.3°
• γ: 90°
• Cell volume: 5496 ± 5 ų
• Cell temperature: 104 ± 4 K
• Ambient diffraction temperature: 104 ± 4 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: 0.1431
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No