Information card for entry 2225723

Structure parameters

• Chemical name: 6-{5-Amino-3-<i>tert</i>-butyl-4-[(<i>E</i>)-(3-methyl-1,2,4-thiadiazol-5- yl)diazenyl]-1<i>H</i>-pyrazol-1-yl}-1,3,5-triazine-2,4(1<i>H</i>,3<i>H</i>)- dione–1-methylpyrrolidin-2-one–water (1/1/1)
• Formula: C18 H27 N11 O4 S
• Calculated formula: C18 H27 N11 O4 S
• Title of publication: 6-{5-Amino-3-<i>tert</i>-butyl-4-[(<i>E</i>)-(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1<i>H</i>-pyrazol-1-yl}-1,3,5-triazine-2,4(1<i>H</i>,3<i>H</i>)-dione–1-methylpyrrolidin-2-one–water (1/1/1)
• Authors of publication: Shibata, Hiroki; Mizuguchi, Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o944 - o945
• a: 27.8283 ± 0.0005 Å
• b: 7.0269 ± 0.0001 Å
• c: 23.4417 ± 0.0004 Å
• α: 90°
• β: 91.343 ± 0.0007°
• γ: 90°
• Cell volume: 4582.69 ± 0.13 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes