Information card for entry 4330885

Structure parameters

• Chemical name: (NEt4)2[MoO(S2C6H3CONH-t-Bu)2]
• Formula: C38 H66 Mo N4 O3 S4
• Calculated formula: C38 H66 Mo N4 O3 S4
• SMILES: [Mo]12(Sc3c(S1)cccc3C(=O)NC(C)(C)C)(Sc1c(cccc1S2)C(=O)NC(C)(C)C)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Selective and Effective Stabilization of MoVI=O Bonds by NH...S Hydrogen Bonds via Trans Influence
• Authors of publication: Taka-aki Okamura; Miki Tatsumi; Yui Omi; Hitoshi Yamamoto; Kiyotaka Onitsuka
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11688 - 11697
• a: 8.8717 ± 0.0017 Å
• b: 16.213 ± 0.004 Å
• c: 30.046 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4321.7 ± 1.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• 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: 0.0757
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No