Information card for entry 4032266

Structure parameters

• Chemical name: (NEt4)[L1I2]-L1I-8toluene
• Formula: C204 H250 I3 N5 O4 S2
• Calculated formula: C204 H250 I3 N5 O4 S2
• SMILES: ISc1c(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.ISc1c(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.[I-].[N+](CC)(CC)(CC)CC.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 16.4123 ± 0.0005 Å
• b: 21.6199 ± 0.0007 Å
• c: 28.373 ± 0.002 Å
• α: 111.727 ± 0.008°
• β: 92.205 ± 0.007°
• γ: 100.836 ± 0.007°
• Cell volume: 9121 ± 1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No