Information card for entry 2204704

Structure parameters

• Chemical name: 1,4-Bis(2-pyridylsulfanyl)butane
• Formula: C14 H16 N2 S2
• Calculated formula: C14 H16 N2 S2
• SMILES: S(c1ncccc1)CCCCSc1ncccc1
• Title of publication: 1,4-Bis(2-pyridylsulfanyl)butane
• Authors of publication: Xie, Ya-Bo; Li, Jian-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2311 - o2312
• a: 10.979 ± 0.005 Å
• b: 11.48 ± 0.005 Å
• c: 11.694 ± 0.006 Å
• α: 90°
• β: 103.508 ± 0.008°
• γ: 90°
• Cell volume: 1433.1 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.146
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes