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Information card for entry 7207151
Preview
| Coordinates | 7207151.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | bis(Nicotinium) 2,5-dihydrogenpyromellitate |
|---|---|
| Chemical name | bis(3-Carboxypyridinium) 2,5-dicarboxybenzene-1,4-dicarboxylate |
| Formula | C22 H16 N2 O12 |
| Calculated formula | C22 H16 N2 O12 |
| SMILES | c1(c(C(=O)O)cc(c(c1)C(=O)O)C(=O)[O-])C(=O)[O-].c1c(ccc[nH+]1)C(=O)O.c1c(ccc[nH+]1)C(=O)O |
| Title of publication | Cocrystals assembled by pyrene and 1,2- or 1,4-diiodotetrafluorobenzenes and their phosphorescent behaviors modulated by local molecular environment |
| Authors of publication | Shen, Qian Jin; Wei, Hong Qing; Zou, Wen Sheng; Sun, Hao Ling; Jin, Wei Jun |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 1010 |
| a | 7.0774 ± 0.0002 Å |
| b | 7.5332 ± 0.0003 Å |
| c | 19.418 ± 0.0006 Å |
| α | 90° |
| β | 94.931 ± 0.003° |
| γ | 90° |
| Cell volume | 1031.45 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180402 (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 7/20/71. |
7207151.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207151.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7207151.cif |
| 32490 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7207147, 7207148, 7207149, 7207150, 7207151, 7207152 via cif-deposit CGI script. |
7207151.cif |
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