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Information card for entry 2018928
Preview
| Coordinates | 2018928.cif |
|---|---|
| Structure factors | 2018928.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1<i>H</i>-Imidazol-3-ium 1,4-dioxo-1,4-dihydronaphthalen-2-olate |
|---|---|
| Formula | C13 H10 N2 O3 |
| Calculated formula | C13 H10 N2 O3 |
| SMILES | O=C1c2c(cccc2)C(=O)C(=C1)[O-].[nH]1cc[nH+]c1 |
| Title of publication | The structure of the 1<i>H</i>-imidazol-3-ium lawsonate salt aided by <i>ab initio</i> gas-phase calculations |
| Authors of publication | Ribeiro, Marcos Antônio; Oliveira, Willian Xerxes Coelho; Stumpf, Humberto Osório; Pinheiro, Carlos Basílio |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | 403 - 406 |
| a | 4.7783 ± 0.0001 Å |
| b | 10.7727 ± 0.0002 Å |
| c | 22.9128 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1179.44 ± 0.04 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018928.cif 2018928.hkl |
| 180858 | 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 2/01/89. |
2018928.cif 2018928.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. |
2018928.cif 2018928.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. |
2018928.cif 2018928.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018928.cif 2018928.hkl |
| 85454 | 2013-05-07 | cif/ Adding structures of 2018928 via cif-deposit CGI script. |
2018928.cif |
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Users of the data should acknowledge the original authors of the
structural data.