Information card for entry 7204422

Structure parameters

• Formula: C10 H6 N6 S
• Calculated formula: C10 H6 N6 S
• SMILES: c1cccc2c1n1c(sc3cnnn23)cnn1
• Title of publication: Reaction of 5-halo-1,2,3-thiadiazoles with arylenediamines as a new approach to tricyclic 1,3,6-thiadiazepines
• Authors of publication: Volkova, Natalya N.; Tarasov, Evgeniy V.; Van Meervelt, Luc; Toppet, Suzanne; Dehaen, Wim; Bakulev, Vasiliy A.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 13
• Pages of publication: 1574
• a: 17.923 ± 0.005 Å
• b: 14.449 ± 0.002 Å
• c: 4.086 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1058.1 ± 0.4 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No