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Information card for entry 7201532
Preview
| Coordinates | 7201532.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H10 Cl5 N O |
|---|---|
| Calculated formula | C13 H10 Cl5 N O |
| SMILES | Clc1c([O-])c(Cl)c(Cl)c(Cl)c1Cl.[nH+]1c(cc(cc1)C)C |
| Title of publication | Hydrogen transfer in pentachlorophenol ‒ dimethylpyridine complexes |
| Authors of publication | Schmidtmann, Marc; Wilson, Chick C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 2 |
| Pages of publication | 177 |
| a | 8.6844 ± 0.0016 Å |
| b | 13.449 ± 0.003 Å |
| c | 12.804 ± 0.002 Å |
| α | 90° |
| β | 90.622 ± 0.004° |
| γ | 90° |
| Cell volume | 1495.4 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7201532.cif |
| 180346 | 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 7/20/15. |
7201532.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201532.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201532.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201532.cif |
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Users of the data should acknowledge the original authors of the
structural data.