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Information card for entry 7206359
Preview
| Coordinates | 7206359.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 N3 O5 |
|---|---|
| Calculated formula | C13 H15 N3 O5 |
| SMILES | O=C([O-])c1[nH]nc(c1)C(=O)O.O(c1c([NH3+])cccc1)CC |
| Title of publication | Exceptions to the rule: new hydrogen-bonded networks from an old reliable |
| Authors of publication | Ugono, Onome; Rath, Nigam P.; Beatty, Alicia M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 753 |
| a | 8.6311 ± 0.0005 Å |
| b | 8.7661 ± 0.0005 Å |
| c | 10.5768 ± 0.0007 Å |
| α | 66.499 ± 0.003° |
| β | 79.521 ± 0.003° |
| γ | 62.868 ± 0.002° |
| Cell volume | 653.12 ± 0.07 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 | 0.053 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1258 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180394 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/63. |
7206359.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206359.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206359.cif |
| 27346 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7206359, 7206360, 7206361, 7206362, 7206363, 7206364, 7206365 via cif-deposit CGI script. |
7206359.cif |
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Users of the data should acknowledge the original authors of the
structural data.