Information card for entry 2225721

Structure parameters

• Chemical name: (2,6-Bis{5-amino-3-<i>tert</i>-butyl-4-[(3-methyl-1,2,4-thiadiazol-5- yl)diazenyl]-1<i>H</i>-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1- ido)methanol(phenol)sodium phenol tetrasolvate
• Formula: C54 H62 N17 Na O7 S2
• Calculated formula: C54 H61 N17 Na O7 S2
• SMILES: c1(C)nsc(n1)/N=N/c1c(N)n([n]2c1C(C)(C)C)c1[n]3c(nc([O-])n1)n1[n]([Na]23([OH]C)[OH](c2ccccc2))c(c(/N=N/c2nc(ns2)C)c1N)C(C)(C)C.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
• Title of publication: (2,6-Bis{5-amino-3-<i>tert</i>-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1<i>H</i>-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetrasolvate
• 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: m463 - m464
• a: 8.38964 ± 0.00015 Å
• b: 18.878 ± 0.0003 Å
• c: 20.406 ± 0.0004 Å
• α: 114.103 ± 0.001°
• β: 96.58 ± 0.001°
• γ: 95.65 ± 0.001°
• Cell volume: 2892.84 ± 0.09 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes