Information card for entry 8107376

Structure parameters

• Common name: '3,3'-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate'
• Chemical name: '3,3'-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate'
• Formula: C4 H8 N8 O S2
• Calculated formula: C4 H8 N8 O S2
• SMILES: S(Sc1n[nH]c(n1)N)c1n[nH]c(n1)N.O
• Title of publication: The crystal structure of 3,3′-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate, C4H8N8OS2
• Authors of publication: Khayrullaev, Giyosiddin; Torambetov, Batirbay; Kadirova, Shakhnoza; Vaksler, Yevhenii
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 1
• Pages of publication: 141 - 144
• a: 7.4377 ± 0.0005 Å
• b: 7.5032 ± 0.0005 Å
• c: 10.0964 ± 0.0006 Å
• α: 91.481 ± 0.005°
• β: 108.906 ± 0.005°
• γ: 110.678 ± 0.006°
• Cell volume: 492.41 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No