Information card for entry 2104780

Structure parameters

• Common name: PHS
• Chemical name: pyrazinium hydrogensulphate
• Formula: C4 H6 N2 O4 S
• Calculated formula: C4 H6 N2 O4 S
• SMILES: S(=O)(=O)([O-])O.c1c[nH+]ccn1
• Title of publication: Structural polymorphism of pyrazinium hydrogen sulfate: extending chemistry of the pyrazinium salts with small anions
• Authors of publication: Budzianowski, Armand; Derzsi, Mariana; Leszczyński, Piotr J.; Cyrański, Michał K.; Grochala, Wojciech
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: 451 - 457
• a: 5.1748 ± 0.0005 Å
• b: 9.429 ± 0.0011 Å
• c: 13.9135 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 678.88 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0323
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No