Information card for entry 2218770

Structure parameters

• Chemical name: 1,4-Bis(4-pyridylsulfanylmethyl)benzene
• Formula: C18 H16 N2 S2
• Calculated formula: C18 H16 N2 S2
• SMILES: n1ccc(cc1)SCc1ccc(cc1)CSc1ccncc1
• Title of publication: 1,4-Bis(4-pyridylsulfanylmethyl)benzene
• Authors of publication: Moon, Suk-Hee; Park, Ki-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1285
• a: 7.145 ± 0.001 Å
• b: 6.1667 ± 0.0008 Å
• c: 17.954 ± 0.002 Å
• α: 90°
• β: 90.391 ± 0.003°
• γ: 90°
• Cell volume: 791.05 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1229
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes