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Information card for entry 4506053
Preview
Coordinates | 4506053.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H13 N3 O5 |
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Calculated formula | C13 H13 N3 O5 |
SMILES | O=C(N)c1cnccn1.OC(=O)c1ccc(O)c(OC)c1 |
Title of publication | Homo- or Heterosynthon? A Crystallographic Study on a Series of New Cocrystals Derived from Pyrazinecarboxamide and Various Carboxylic Acids Equipped with Additional Hydrogen Bonding Sites |
Authors of publication | Adalder, Tapas Kumar; Sankolli, Ravish; Dastidar, Parthasarathi |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 5 |
Pages of publication | 2533 |
a | 7.424 ± 0.007 Å |
b | 7.628 ± 0.007 Å |
c | 25.7 ± 0.02 Å |
α | 88.959 ± 0.007° |
β | 87.126 ± 0.008° |
γ | 66.359 ± 0.008° |
Cell volume | 1332 ± 2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.058 |
Residual factor for significantly intense reflections | 0.0395 |
Weighted residual factors for significantly intense reflections | 0.1121 |
Weighted residual factors for all reflections included in the refinement | 0.1283 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179596 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/60. |
4506053.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506053.cif |
57495 | 2012-05-18 | cif/ Adding structures of 4506053 via cif-deposit CGI script. |
4506053.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.