Information card for entry 2004816

Structure parameters

• Formula: C14 H22 N2 S2
• Calculated formula: C14 H22 N2 S2
• SMILES: N#CC1=CN(CCC1)CCCCC1SCCCS1
• Title of publication: 3-Cyano-1-[4-(1,3-dithian-2-yl)butyl]-1,4,5,6-tetrahydropyridine
• Authors of publication: Hussain, Z.; Fleming, F. F.; Norman, R. E.; Chang, S.-C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 1010 - 1012
• a: 27.253 ± 0.003 Å
• b: 6.701 ± 0.005 Å
• c: 19.306 ± 0.003 Å
• α: 90°
• β: 119.782 ± 0.009°
• γ: 90°
• Cell volume: 3060 ± 2 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0578
• Goodness-of-fit parameter for significantly intense reflections: 1.868
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No