Information card for entry 2020764

Structure parameters

• Common name: L-9 (H2SO4)
• Chemical name: Tris(4-carboxypyridinium) hydrogensulfate sulfate monohydrate
• Formula: C18 H21 N3 O15 S2
• Calculated formula: C18 H21 N3 O15 S2
• SMILES: S(=O)(=O)([O-])O.S(=O)(=O)([O-])[O-].O=C(O)c1cc[nH+]cc1.O=C(O)c1cc[nH+]cc1.O=C(O)c1cc[nH+]cc1.O
• Title of publication: A whole zoo of hydrogen bonds in one crystal structure: tris(isonicotinium) hydrogensulfate sulfate monohydrate
• Authors of publication: Truong, Khai-Nghi; Lothmann, Niklas; Englert, Ulli
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 525 - 530
• a: 19.951 ± 0.003 Å
• b: 11.7885 ± 0.0018 Å
• c: 20.891 ± 0.004 Å
• α: 90°
• β: 105.625 ± 0.003°
• γ: 90°
• Cell volume: 4731.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes