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Information card for entry 2239261
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| Coordinates | 2239261.cif |
|---|---|
| Structure factors | 2239261.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Benzene-1,3,5-tricarboxylic acid‒pyridin-1-ium-4-olate (1/3) |
|---|---|
| Formula | C24 H21 N3 O9 |
| Calculated formula | C24 H21 N3 O9 |
| SMILES | [nH]1ccc(=O)cc1.[nH]1ccc(=O)cc1.[nH]1ccc(=O)cc1.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O |
| Title of publication | Benzene-1,3,5-tricarboxylic acid‒pyridinium-2-olate (1/3) |
| Authors of publication | Campos-Gaxiola, José J.; Zamora Falcon, Felipe; Corral Higuera, Ramón; Höpfl, Herbert; Cruz-Enríquez, Adriana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o453 - o454 |
| a | 14.344 ± 0.002 Å |
| b | 25.993 ± 0.005 Å |
| c | 6.7047 ± 0.001 Å |
| α | 90° |
| β | 117.472 ± 0.002° |
| γ | 90° |
| Cell volume | 2217.9 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181892 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239261.cif 2239261.hkl |
| 181311 | 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 2/23/92. |
2239261.cif 2239261.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. |
2239261.cif 2239261.hkl |
| 108833 | 2014-04-03 | cif/ hkl/ Adding structures of 2239261 via cif-deposit CGI script. |
2239261.cif 2239261.hkl |
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