Information card for entry 2242433

Structure parameters

• Chemical name: 3-[2-(1,3-Thiazol-2-yl)diazen-1-yl]pyridine-2,6-diamine monohydrate
• Formula: C8 H10 N6 O S
• Calculated formula: C8 H10 N6 O S
• SMILES: s1ccnc1/N=N/c1c(nc(N)cc1)N.O
• Title of publication: Crystal structure of 3-[2-(1,3-thiazol-2-yl)diazen-1-yl]pyridine-2,6-diamine monohydrate
• Authors of publication: Chotima, Ratanon; Boonseng, Bussaba; Piyasaengthong, Akkharadet; Songsasen, Apisit; Chainok, Kittipong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 563 - 565
• a: 3.7856 ± 0.0004 Å
• b: 28.393 ± 0.003 Å
• c: 9.6324 ± 0.0009 Å
• α: 90°
• β: 93.824 ± 0.003°
• γ: 90°
• Cell volume: 1033.03 ± 0.18 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes