Information card for entry 2218999

Structure parameters

• Chemical name: 4,4'-[(1,3,4-Thiadiazole-2,5-diyl)bis(thiomethylene)]dibenzonitrile
• Formula: C18 H12 N4 S3
• Calculated formula: C18 H12 N4 S3
• SMILES: c1(nnc(s1)SCc1ccc(cc1)C#N)SCc1ccc(cc1)C#N
• Title of publication: 4,4'-[(1,3,4-Thiadiazole-2,5-diyl)bis(thiomethylene)]dibenzonitrile
• Authors of publication: Wang, Wenxiang; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1599
• a: 7.6974 ± 0.0015 Å
• b: 8.4375 ± 0.0017 Å
• c: 27.272 ± 0.006 Å
• α: 90°
• β: 92.53 ± 0.03°
• γ: 90°
• Cell volume: 1769.5 ± 0.6 ų
• Cell temperature: 293 ± 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: 0.0836
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes