Information card for entry 7021406

Structure parameters

• Chemical name: PhNHCOC6H3(SCO-t-Bu)2
• Formula: C23 H27 N O3 S2
• Calculated formula: C23 H27 N O3 S2
• SMILES: S(c1c(SC(=O)C(C)(C)C)c(ccc1)C(=O)Nc1ccccc1)C(=O)C(C)(C)C
• Title of publication: Strong NHS hydrogen bonds in molybdoenzyme models containing anilide moieties.
• Authors of publication: Okamura, Taka-Aki; Kunisue, Kumiko; Omi, Yui; Onitsuka, Kiyotaka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 21
• Pages of publication: 7569 - 7578
• a: 14.012 ± 0.005 Å
• b: 11.196 ± 0.003 Å
• c: 17.9 ± 0.005 Å
• α: 90°
• β: 123.857 ± 0.013°
• γ: 90°
• Cell volume: 2332 ± 1.3 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: 0.0568
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No