Information card for entry 2104781

Structure parameters

• Formula: C4 H6 N2 O4 S
• Calculated formula: C4 H6 N2 O4 S
• SMILES: S(=O)(=O)(O)[O-].n1cc[nH+]cc1
• 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: 5.3552 ± 0.0007 Å
• b: 7.4832 ± 0.001 Å
• c: 16.506 ± 0.002 Å
• α: 86.484 ± 0.012°
• β: 88.111 ± 0.011°
• γ: 77.487 ± 0.012°
• Cell volume: 644.4 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1536
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes