Information card for entry 1558556

Structure parameters

• Formula: C15 H14 N6 O3
• Calculated formula: C15 H14 N6 O3
• SMILES: o1nc2c(N3CCN(c4ncccc4)CC3)ccc(N(=O)=O)c2n1
• 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: 6.3096 ± 0.0006 Å
• b: 29.084 ± 0.002 Å
• c: 7.5539 ± 0.0008 Å
• α: 90°
• β: 91.45 ± 0.009°
• γ: 90°
• Cell volume: 1385.8 ± 0.2 ų
• Cell temperature: 133.15 K
• Ambient diffraction temperature: 133.15 K
• Number of distinct elements: 4
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No