Information card for entry 2200168

Structure parameters

• Formula: C16 H16 N4 O3 S4
• Calculated formula: C16 H16 N4 O3 S4
• SMILES: C1COCCN2C(=O)SC(SCc3cccc(CSC4SC(=O)N1N=4)c3)=N2
• Title of publication: 1,5-[5,5'-(1,3-Phenylenedimethylenedithio)bis(2,3-dihydro-2-oxo-1,3,4-thiadiazol-3-yl)]-3-oxapentane
• Authors of publication: Cho, Nam Sook; Hong, Soon Il; Choo, Geum-Hong; Kim, Jin-Gyu; Suh, Il-Hwan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o368 - o369
• a: 16.827 ± 0.002 Å
• b: 14.1071 ± 0.0016 Å
• c: 16.76 ± 0.004 Å
• α: 90°
• β: 93.95 ± 0.016°
• γ: 90°
• Cell volume: 3969 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1292
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No