Information card for entry 2108094

Structure parameters

• Formula: C5 H7 N3 O6 S
• Calculated formula: C5 H7 N3 O6 S
• 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: 17.891 ± 0.005 Å
• b: 4.586 ± 0.003 Å
• c: 10.941 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 897.7 ± 0.7 ų
• Cell temperature: 304 ± 0.13 K
• Ambient diffraction temperature: 304 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes