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Information card for entry 4505173
Preview
| Coordinates | 4505173.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H10 N4 O5 |
|---|---|
| Calculated formula | C13 H10 N4 O5 |
| SMILES | O=N(=O)c1cc(NC(=O)Nc2cc(N(=O)=O)ccc2)ccc1 |
| Title of publication | Groth's Original Concomitant Polymorphs Revisited |
| Authors of publication | Rafilovich, Michal; Bernstein, Joel; Harris, Robin K.; Apperley, David C.; Karamertzanis, Panagiotis G.; Price, Sarah L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | 2197 |
| a | 4.6868 ± 0.0003 Å |
| b | 18.4268 ± 0.0012 Å |
| c | 14.7201 ± 0.0009 Å |
| α | 90° |
| β | 90.5 ± 0.001° |
| γ | 90° |
| Cell volume | 1271.22 ± 0.14 Å3 |
| Cell temperature | 373 ± 2 K |
| Ambient diffraction temperature | 373 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1172 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505173.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4505173.cif |
| 179586 | 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 4/50/51. |
4505173.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505173.cif |
| 50196 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505173 via cif-deposit CGI script. |
4505173.cif |
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Users of the data should acknowledge the original authors of the
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