Information card for entry 4331737

Structure parameters

• Chemical name: 2,3-(i-PrS)2C6H3NHCOCPh3
• Formula: C32 H33 N O S2
• Calculated formula: C32 H33 N O S2
• SMILES: S(c1c(SC(C)C)c(NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1)C(C)C
• Title of publication: Systematic Investigation of Relationship between Strength of NH...S Hydrogen Bond and Reactivity of Molybdoenzyme Models
• Authors of publication: Taka-aki Okamura; Yasuhito Ushijima; Yui Omi; Kiyotaka Onitsuka
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 381 - 394
• a: 7.7754 ± 0.0013 Å
• b: 15.348 ± 0.002 Å
• c: 45.162 ± 0.006 Å
• α: 90°
• β: 92.095 ± 0.005°
• γ: 90°
• Cell volume: 5385.9 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No