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Information card for entry 2019655
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2019655.cif |
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Structure factors | 2019655.hkl |
Original IUCr paper | HTML |
Chemical name | 2-amino-1,3,4-thiadiazolium hydrogen oxalate |
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Formula | C4 H5 N3 O4 S |
Calculated formula | C4 H5 N3 O4 S |
SMILES | c1n[nH+]c(N)s1.C(=O)(C(=O)O)[O-] |
Title of publication | Comparison of the hydrogen-bond patterns in 2-amino-1,3,4-thiadiazolium hydrogen oxalate, 2-amino-1,3,4-thiadiazole‒succinic acid (1/2), 2-amino-1,3,4-thiadiazole‒glutaric acid (1/1) and 2-amino-1,3,4-thiadiazole‒adipic acid (1/1) |
Authors of publication | Matulková, Irena; Císařová, Ivana; Němec, Ivan; Fábry, Jan |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 10 |
Pages of publication | 927 - 933 |
a | 3.6848 ± 0.0001 Å |
b | 10.0617 ± 0.0002 Å |
c | 18.9595 ± 0.0004 Å |
α | 90° |
β | 94.982 ± 0.001° |
γ | 90° |
Cell volume | 700.27 ± 0.03 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0257 |
Residual factor for significantly intense reflections | 0.0228 |
Weighted residual factors for significantly intense reflections | 0.066 |
Weighted residual factors for all reflections included in the refinement | 0.0673 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.13 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2019655.html
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Users of the data should acknowledge the original authors of the
structural data.