Information card for entry 1551749

Structure parameters

• Formula: C33 H48 N19 Na O4 S2
• Calculated formula: C33 H48 N19 Na O4 S2
• SMILES: s1nc(C)nc1/N=N/c1c(C(C)(C)C)[n]2n(c1N)C1N([Na]23([OH2])[O]=C2N(CCC2)C)C(=NC(=O)N=1)n1[n]3c(c(/N=N/c2snc(n2)C)c1N)C(C)(C)C.O=C1N(CCC1)C
• Title of publication: Crystal Structure of (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido}N-methyl-2-pyrrolidone(water)sodium N-methyl-2-pyrrolidone monosolvate
• 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: 63
• a: 12.11 ± 0.0008 Å
• b: 13.7781 ± 0.0009 Å
• c: 14.6695 ± 0.0009 Å
• α: 63.125 ± 0.003°
• β: 89.298 ± 0.003°
• γ: 73.534 ± 0.003°
• Cell volume: 2074.4 ± 0.2 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: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.4105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No