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Information card for entry 2019006
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| Coordinates | 2019006.cif |
|---|---|
| Structure factors | 2019006.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Ethoxyquinoline N-oxide dihydrate |
|---|---|
| Formula | C10 H13 N O4 |
| Calculated formula | C10 H13 N O4 |
| SMILES | O=n1cccc2c1ccc(OC)c2.O.O |
| Title of publication | Supramolecular study, Hirshfeld analysis and theoretical study of 6-methoxyquinoline <i>N</i>-oxide dihydrate |
| Authors of publication | Moreno-Fuquen, Rodolfo; Hernandez, Geraldine; Kennedy, Alan R.; Morrison, Catriona A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 665 - 670 |
| a | 5 ± 0.0002 Å |
| b | 17.1211 ± 0.0006 Å |
| c | 6.4421 ± 0.0003 Å |
| α | 90° |
| β | 105.864 ± 0.004° |
| γ | 90° |
| Cell volume | 530.48 ± 0.04 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019006.cif 2019006.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019006.cif 2019006.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019006.cif 2019006.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019006.cif 2019006.hkl |
| 86774 | 2013-07-11 | cif/ Adding structures of 2019006 via cif-deposit CGI script. |
2019006.cif |
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Users of the data should acknowledge the original authors of the
structural data.