Information card for entry 1574009

Structure parameters

• Chemical name: Aminopyrazine triflate
• Formula: C9 H11 F3 N6 O3 S
• Calculated formula: C9 H11 F3 N6 O3 S
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].Nc1nccnc1.Nc1ncc[nH+]c1
• Title of publication: Optimizing optical anisotropy in low-dimensional structures <i>via</i> intralayer hydrogen bonding modulation and anionic substitution.
• Authors of publication: Arif, Muhammad; Liu, Xu; Jia, Hangwei; Yang, Zhihua; Hou, Xueling; Pan, Shilie
• Journal of publication: Materials horizons
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3538 - 3545
• a: 8.658 ± 0.003 Å
• b: 8.791 ± 0.003 Å
• c: 9.477 ± 0.003 Å
• α: 71.944 ± 0.012°
• β: 81.828 ± 0.012°
• γ: 83.043 ± 0.012°
• Cell volume: 676.6 ± 0.4 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0697
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No