Information card for entry 4032268

Structure parameters

• Chemical name: (NEt4)[{(t-BuC6H4)3CCONH}2C6H3SI-I]-5(CHCl3)
• Formula: C83 H108 Cl15 I2 N3 O2 S
• Calculated formula: C83 H108 Cl15 I2 N3 O2 S
• 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: 14.9171 ± 0.0004 Å
• b: 16.692 ± 0.0005 Å
• c: 21.1318 ± 0.0007 Å
• α: 96.468 ± 0.007°
• β: 110.11 ± 0.008°
• γ: 94.888 ± 0.007°
• Cell volume: 4866 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No