Information card for entry 1558557

Structure parameters

• Formula: C16 H17 I N6 O3
• Calculated formula: C16 H17 I N6 O3
• SMILES: o1nc2c(N3CCN(c4[n+](cccc4)C)CC3)ccc(N(=O)=O)c2n1.[I-]
• Title of publication: Highly efficient H2S scavengers via thiolysis of positively-charged NBD amines
• Authors of publication: Ismail, Ismail; Chen, Zhuoyue; Sun, Lu; Ji, Xiuru; Ye, Haishun; Kang, Xueying; Huang, Haojie; Song, Haibin; Bolton, Sarah G.; Xi, Zhen; Pluth, Michael D.; Yi, Long
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 30
• Pages of publication: 7823 - 7828
• a: 19.9828 ± 0.0007 Å
• b: 12.5986 ± 0.0005 Å
• c: 14.2705 ± 0.0005 Å
• α: 90°
• β: 101.853 ± 0.003°
• γ: 90°
• Cell volume: 3516.1 ± 0.2 ų
• Cell temperature: 133.15 K
• Ambient diffraction temperature: 133.15 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: 0.1083
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.2203
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No