Information card for entry 2018231

Structure parameters

• Chemical name: 1,2-bis[(pyridin-2-ylmethyl)sulfanyl]ethane
• Formula: C14 H16 N2 S2
• Calculated formula: C14 H16 N2 S2
• SMILES: C(SCc1ccccn1)CSCc1ccccn1
• 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: 4.691 ± 0.0002 Å
• b: 10.1688 ± 0.0006 Å
• c: 14.5806 ± 0.0008 Å
• α: 90°
• β: 98.679 ± 0.002°
• γ: 90°
• Cell volume: 687.56 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes