Information card for entry 4032265

Structure parameters

• Chemical name: (NEt4)[SC6H3{NHCOC(C6H4-t-Bu)3}2]-1.75CH3CN
• Formula: C81.5 H108.25 N4.75 O2 S
• Calculated formula: C81.492 H108.238 N4.746 O2 S
• SMILES: [S-]c1c(NC(=O)C(c2ccc(cc2)C(C)(C)C)(c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)cccc1NC(=O)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.[N+](CC)(CC)(CC)CC.N#CC.N#CC
• Title of publication: Snapshot of Oxidation of Thiolate by Diiodine: Stabilization of Intermediate by NH···S Hydrogen Bonds.
• Authors of publication: Okamura, Taka-Aki; Kaga, Toshihisa; Yamashita, Satoshi; Furuya, Ryosuke; Onitsuka, Kiyotaka
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 2187 - 2192
• a: 27.6286 ± 0.0014 Å
• b: 14.36 ± 0.0006 Å
• c: 19.9963 ± 0.0009 Å
• α: 90°
• β: 109.596 ± 0.008°
• γ: 90°
• Cell volume: 7474 ± 0.7 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: 0.1665
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.2085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No