Information card for entry 2212612

Structure parameters

• Chemical name: 5-[(5-Methylthiazol-2-yl)diazenyl]pyrimidine-2,4,6(1H,3H,5H)-trione
• Formula: C8 H7 N5 O3 S
• Calculated formula: C8 H7 N5 O3 S
• SMILES: s1c(ncc1C)/N=N/C1C(=O)NC(=O)NC1=O
• Title of publication: 5-[(5-Methylthiazol-2-yl)diazenyl]pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione
• Authors of publication: Hökelek, Tuncer; Seferoğlu, Zeynel; Şahin, Ertan; Ertan, Nermin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1506 - o1508
• a: 13.092 ± 0.002 Å
• b: 7.0989 ± 0.0009 Å
• c: 12.913 ± 0.002 Å
• α: 90°
• β: 116.321 ± 0.007°
• γ: 90°
• Cell volume: 1075.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1478
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.3017
• Weighted residual factors for all reflections included in the refinement: 0.3406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes