Information card for entry 1551759

Structure parameters

• Formula: C23 H29 N17 O S2
• Calculated formula: C23 H29 N17 O S2
• SMILES: s1nc(nc1/N=N/c1c(n(nc1C(C)(C)C)c1nc([nH]c(=O)n1)n1nc(c(/N=N/c2snc(n2)C)c1N)C(C)(C)C)N)C
• Title of publication: Crystal Structure of 4,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-1,3,5-triazin-2(1H)-one of the trans form
• Authors of publication: SHIBATA, Hiroki; MIZUGUCHI, Jin
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2010
• Journal volume: 26
• Pages of publication: 67
• a: 6.7561 ± 0.0012 Å
• b: 14.054 ± 0.002 Å
• c: 16.203 ± 0.003 Å
• α: 83.924 ± 0.006°
• β: 83.276 ± 0.007°
• γ: 79.14 ± 0.007°
• Cell volume: 1495 ± 0.4 ų
• Cell temperature: 153.1 K
• Ambient diffraction temperature: 153.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.3346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No