Information card for entry 2018233

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: 13.6599 ± 0.0009 Å
• b: 8.5928 ± 0.0006 Å
• c: 14.8979 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1748.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes