Information card for entry 2108095

Structure parameters

• Formula: C5 H7 N3 O6 S
• Calculated formula: C5 H7 N3 O6 S
• SMILES: [nH+]1c(N)c(N(=O)=O)ccc1.S(=O)(=O)(O)[O-]
• Title of publication: Temperature-induced reversible structural phase transition and X-ray diffuse scattering in 2-amino-3-nitropyridinium hydrogen sulfate
• Authors of publication: Bednarchuk, Tamara J.; Kowalska, Dorota; Kinzhybalo, Vasyl; Wołcyrz, Marek
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 337 - 346
• a: 9.051 ± 0.003 Å
• b: 10.968 ± 0.004 Å
• c: 18.268 ± 0.005 Å
• α: 90°
• β: 104.35 ± 0.03°
• γ: 90°
• Cell volume: 1756.9 ± 1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes