Information card for entry 4330886

Structure parameters

• Chemical name: 1,2-(t-BuCOS)2-3-t-BuNHCOC6H3
• Formula: C21 H31 N O3 S2
• Calculated formula: C21 H31 N O3 S2
• 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: 11.384 ± 0.018 Å
• b: 10.493 ± 0.015 Å
• c: 19.37 ± 0.02 Å
• α: 90°
• β: 93.75 ± 0.05°
• γ: 90°
• Cell volume: 2309 ± 5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0651
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No