Information card for entry 2202121

Structure parameters

• Formula: C18 H16 N2 S4
• Calculated formula: C18 H16 N2 S4
• SMILES: C(CSc1nc2c(s1)cccc2)CCSc1nc2c(s1)cccc2
• Title of publication: 1,4-Bis(2-mercaptobenzothiazolyl)butane
• Authors of publication: Chunlong Chen; Chengyong Su; Huaxin Zhang; Anwu Xu; Beisheng Kang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o453 - o454
• a: 10.9072 ± 0.0018 Å
• b: 4.9003 ± 0.0008 Å
• c: 16.767 ± 0.003 Å
• α: 90°
• β: 104.868 ± 0.003°
• γ: 90°
• Cell volume: 866.2 ± 0.3 ų
• Cell 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 significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes