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Information card for entry 2234061
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| Coordinates | 2234061.cif |
|---|---|
| Structure factors | 2234061.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Carboxyquinolin-1-ium-2-carboxylate monohydrate |
|---|---|
| Formula | C11 H9 N O5 |
| Calculated formula | C11 H9 N O5 |
| SMILES | C(=O)(c1c(C(=O)O)cc2c(cccc2)[nH+]1)[O-].O |
| Title of publication | 3-Carboxyquinolin-1-ium-2-carboxylate monohydrate |
| Authors of publication | Wang, Xing; Liu, Chun-Bo; Yan, Yong-Sheng; Wang, Shen-Tang; Zhang, Qing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o829 |
| a | 7.5424 ± 0.0015 Å |
| b | 14.422 ± 0.003 Å |
| c | 9.755 ± 0.002 Å |
| α | 90° |
| β | 108.17 ± 0.03° |
| γ | 90° |
| Cell volume | 1008.2 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0444 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234061.cif 2234061.hkl |
| 181262 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/40. |
2234061.cif 2234061.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234061.cif 2234061.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234061.cif 2234061.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234061.cif 2234061.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234061.cif 2234061.hkl |
| 51328 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2234061 via cif-deposit CGI script. |
2234061.cif |
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Users of the data should acknowledge the original authors of the
structural data.