Information card for entry 2204806

Structure parameters

• Common name: bis(2-pyrimidinyl)disulfide dihydrate
• Chemical name: Bis(2-pyrimidinyl) disulfide dihydrate
• Formula: C8 H10 N4 O2 S2
• Calculated formula: C8 H10 N4 O2 S2
• SMILES: S(Sc1ncccn1)c1ncccn1.O.O
• Title of publication: Bis(2-pyrimidinyl) disulfide dihydrate: a redetermination
• Authors of publication: Jensen, Gayleen B.; Smith, Graham; Sagatys, Dalius S.; Healy, Peter C.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2438 - o2440
• a: 11.824 ± 0.001 Å
• b: 6.9357 ± 0.0006 Å
• c: 14.4896 ± 0.0012 Å
• α: 90°
• β: 90.423 ± 0.002°
• γ: 90°
• Cell volume: 1188.23 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes