Information card for entry 7151548

Structure parameters

• Formula: C6 H6 N6 S
• Calculated formula: C6 H6 N6 S
• SMILES: S1c2n(nnc2)CCn2c1cnn2
• Title of publication: Reaction of 5-halo-1,2,3-thiadiazoles with aliphatic diamines. Synthesis and intramolecular cyclization of bis(1,2,3-triazolyl-1,2,3-thiadiazolyl)sulfides
• Authors of publication: Volkova, Natalya N.; Tarasov, Evgeniy V.; Kodess, Mikhail I.; Meervelt, Luc Van; Dehaen, Wim; Bakulev, Vasiliy A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 22
• Pages of publication: 4030
• a: 13.4019 ± 0.0002 Å
• b: 8.1355 ± 0.0001 Å
• c: 7.8447 ± 0.0001 Å
• α: 90°
• β: 101.744 ± 0.001°
• γ: 90°
• Cell volume: 837.41 ± 0.02 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No