Information card for entry 2018232

Structure parameters

• Chemical name: 2-[({2-[(pyridin-1-ium-2-ylmethyl)sulfanyl]ethyl}sulfanyl)methyl]pyridin-1-ium dichloride
• Formula: C14 H18 Cl2 N2 S2
• Calculated formula: C14 H18 Cl2 N2 S2
• SMILES: C(CSCc1cccc[nH+]1)SCc1cccc[nH+]1.[Cl-].[Cl-]
• Title of publication: 1,2-Bis[(pyridin-2-ylmethyl)sulfanyl]ethane and its dimorphic hydrochloride salt
• Authors of publication: Lennartson, Anders; McKenzie, Christine J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o354 - o358
• a: 7.8247 ± 0.0005 Å
• b: 7.8382 ± 0.0005 Å
• c: 14.1408 ± 0.0009 Å
• α: 90°
• β: 101.297 ± 0.003°
• γ: 90°
• Cell volume: 850.47 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes