Information card for entry 2242499

Structure parameters

• Common name: 2,2'-Dithiodinicotinic acid hydrochloride monohydrate
• Chemical name: 3-Carboxy-2-[2-(3-carboxypyridin-2-yl)disulfan-1-yl)]pyridin-1-ium chloride monohydrate
• Formula: C12 H11 Cl N2 O5 S2
• Calculated formula: C12 H11 Cl N2 O5 S2
• SMILES: S(Sc1ncccc1C(=O)O)c1[nH+]cccc1C(=O)O.O.[Cl-]
• Title of publication: A rare positively charged nicotinic acid disulfide: 2,2'-dithiodinicotinic acid hydrochloride monohydrate
• Authors of publication: Chemey, Alexander T.; McGuire, Chad M.; Albrecht-Schmitt, Thomas E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 820 - 824
• a: 7.9906 ± 0.0012 Å
• b: 9.7081 ± 0.0014 Å
• c: 10.2704 ± 0.0015 Å
• α: 86.727 ± 0.003°
• β: 73.088 ± 0.003°
• γ: 73.538 ± 0.003°
• Cell volume: 730.73 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes