Information card for entry 2234292

Structure parameters

• Chemical name: 5-({3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzyl}sulfanyl)-1,3,4- thiadiazol-2-amine
• Formula: C12 H12 N6 S4
• Calculated formula: C12 H12 N6 S4
• SMILES: c1(cc(ccc1)CSc1sc(nn1)N)CSc1sc(nn1)N
• Title of publication: 5-({3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzyl}sulfanyl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Kang, Sung Kwon; Cho, Nam Sook; Jang, Siyoung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1241
• a: 16.3579 ± 0.001 Å
• b: 6.1382 ± 0.0004 Å
• c: 30.7095 ± 0.0018 Å
• α: 90°
• β: 90.373 ± 0.001°
• γ: 90°
• Cell volume: 3083.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes