Information card for entry 2235020

Structure parameters

• Chemical name: 2,5-Bis[(3-chlorobenzyl)sulfanyl]-1,3,4-thiadiazole
• Formula: C16 H12 Cl2 N2 S3
• Calculated formula: C16 H12 Cl2 N2 S3
• SMILES: Clc1cccc(c1)CSc1nnc(s1)SCc1cccc(c1)Cl
• Title of publication: 2,5-Bis[(3-chlorobenzyl)sulfanyl]-1,3,4-thiadiazole
• Authors of publication: Sun, Na-Bo; Jin, Jian-Zhong; Ke, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1620
• a: 17.2 ± 0.003 Å
• b: 5.6604 ± 0.0011 Å
• c: 17.524 ± 0.004 Å
• α: 90°
• β: 92.56 ± 0.03°
• γ: 90°
• Cell volume: 1704.4 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes