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Information card for entry 1551749
Preview
Coordinates | 1551749.cif |
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Original paper (by DOI) | HTML |
Formula | C33 H48 N19 Na O4 S2 |
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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 Å3 |
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 |
Revision | Date | Message | Files |
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216361 (current) | 2019-06-20 | cif/ Adding structures of 1551749 via cif-deposit CGI script. |
1551749.cif |
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Users of the data should acknowledge the original authors of the
structural data.