Information card for entry 2300272

Structure parameters

• Chemical name: 3-amino-5-mercapto-1,2,4-triazole
• Formula: C2 H4 N4 S
• Calculated formula: C2 H4 N4 S
• SMILES: c1(N)nc(S)n[nH]1
• Title of publication: <i>PSSP</i>, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data
• Authors of publication: Pagola, Silvina; Stephens, Peter W.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2010
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 370 - 376
• a: 9.849 ± 0.0002 Å
• b: 12.3828 ± 0.0002 Å
• c: 3.99952 ± 0.00007 Å
• α: 90°
• β: 102.126 ± 0.002°
• γ: 90°
• Cell volume: 476.891 ± 0.015 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• RFsqd: 0.06619
• Residual factor R(I) for significantly intense reflections: 0.0491
• Goodness-of-fit parameter for all reflections: 1.27
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.1497 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No