Information card for entry 2001645

Structure parameters

• Formula: C5 H4 N4 S
• Calculated formula: C5 H4 N4 S
• Title of publication: Orthorhombic form of thiopurinol: 1,5-dihydro-4<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4-thione
• Authors of publication: Singh, P.; Pedersen, L. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 1211 - 1215
• a: 14.597 ± 0.005 Å
• b: 13.153 ± 0.005 Å
• c: 6.584 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1264.1 ± 0.9 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.06
• Goodness-of-fit parameter for significantly intense reflections: 1.4
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No