Information card for entry 1543530

Structure parameters

• Chemical name: 1,3-Bis(1-methyl-5-thioxo-1,2,4-triazolin-4-yl)urea
• Formula: C7 H10 N8 O S2
• Calculated formula: C7 H10 N8 O S2
• Title of publication: 1,3-Bis(1-methyl-5-thioxo-1,2,4-triazolin-4-yl)urea
• Authors of publication: Laus, Gerhard; Kahlenberg, Volker; Schottenberger, Herwig
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x160992
• a: 16.51 ± 0.0008 Å
• b: 4.459 ± 0.0002 Å
• c: 17.5229 ± 0.0008 Å
• α: 90°
• β: 98.108 ± 0.005°
• γ: 90°
• Cell volume: 1277.11 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes