Information card for entry 1551047

Structure parameters

• Chemical name: (μ-N2)[Mo(TBOS)3]2
• Formula: C72 H162 Mo2 N2 O24 Si6
• Calculated formula: C72 H162 Mo2 N2 O24 Si6
• SMILES: C(C)(C)(C)O[Si](O[Mo]1([N]#[N][Mo]2(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)([O](C(C)(C)C)[Si](O2)(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)[O](C(C)(C)C)[Si](O1)(OC(C)(C)C)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: 14.3543 ± 0.0009 Å
• b: 22.6953 ± 0.0016 Å
• c: 30.713 ± 0.002 Å
• α: 90°
• β: 98.374 ± 0.002°
• γ: 90°
• Cell volume: 9898.9 ± 1.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103.6 K
• Number of distinct elements: 6
• 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: 0.1208
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No