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Information card for entry 7219646
Preview
| Coordinates | 7219646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2-chloro-4-nitrobenzoic acid)(2-chloro-3-hydroxypyridine) |
|---|---|
| Formula | C12 H8 Cl2 N2 O5 |
| Calculated formula | C12 H8 Cl2 N2 O5 |
| SMILES | c1(c(cc(cc1)N(=O)=O)Cl)C(=O)O.Clc1c(cccn1)O |
| Title of publication | Co-crystals and molecular salts of carboxylic acid/pyridine complexes: can calculated pKa's predict proton transfer? A case study of nine complexes |
| Authors of publication | Lemmerer, Andreas; Govindraju, Stefan; Johnston, Marcelle; Motloung, Xolani; Savig, Kelsey L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 19 |
| Pages of publication | 3591 |
| a | 6.1583 ± 0.0002 Å |
| b | 9.9176 ± 0.0002 Å |
| c | 11.1477 ± 0.0003 Å |
| α | 83.332 ± 0.002° |
| β | 76.262 ± 0.001° |
| γ | 77.053 ± 0.001° |
| Cell volume | 643.14 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219646.cif |
| 180527 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/96. |
7219646.cif |
| 138559 | 2015-06-07 | cif/ Updating files of 7219641, 7219642, 7219643, 7219644, 7219645, 7219646, 7219647, 7219648, 7219649 Original log message: Adding full bibliography for 7219641--7219649.cif. |
7219646.cif |
| 132398 | 2015-02-25 | cif/ Adding structures of 7219641, 7219642, 7219643, 7219644, 7219645, 7219646, 7219647, 7219648, 7219649 via cif-deposit CGI script. |
7219646.cif |
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Users of the data should acknowledge the original authors of the
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