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Information card for entry 8102354
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Coordinates | 8102354.cif |
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Formula | C16 H14 N6 O5 S |
---|---|
Calculated formula | C16 H14 N6 O5 S |
SMILES | S(c1n(N)c(nn1)c1c(OCC)cccc1)c1ccc(N(=O)=O)cc1N(=O)=O |
Title of publication | Crystal structure of 3-(2,4-dinitrophenylthio)-5-(2-ethoxyphenyl)-4H-1,2,4-triazol-4-amine, C16H14N6O5S |
Authors of publication | Qi-Chun Ding; Yu-Lin Huang; Jian-Yu Jin; Li-Xue Zhang; Xiao-Dan Fu; Xiao-Qing Cai |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2009 |
Journal volume | 224 |
Journal issue | 1 |
Pages of publication | 103 |
a | 8.429 ± 0.005 Å |
b | 11.538 ± 0.007 Å |
c | 18.774 ± 0.011 Å |
α | 90° |
β | 94.674 ± 0.011° |
γ | 90° |
Cell volume | 1819.8 ± 1.9 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0862 |
Residual factor for significantly intense reflections | 0.0749 |
Weighted residual factors for significantly intense reflections | 0.1482 |
Weighted residual factors for all reflections included in the refinement | 0.1539 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.238 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102354.cif |
176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102354.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102354.cif |
13093 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102354 via cif-deposit CGI script. |
8102354.cif |
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Users of the data should acknowledge the original authors of the
structural data.