Information card for entry 1574003

Structure parameters

• Chemical name: Aminopyrazine phosphate
• Formula: C4 H8 N3 O4 P
• Calculated formula: C4 H8 N3 O4 P
• SMILES: P(=O)([O-])(O)O.Nc1[nH+]ccnc1
• 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: 4.4906 ± 0.0004 Å
• b: 8.7661 ± 0.0011 Å
• c: 19.496 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 767.46 ± 0.14 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No