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Information card for entry 7110891
Preview
| Coordinates | 7110891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-methylpyridine pentachlorophenol |
|---|---|
| Formula | C12 H8 Cl5 N O |
| Calculated formula | C12 H8 Cl5 N O |
| SMILES | Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.n1c(cccc1)C |
| Title of publication | Neutron diffraction study of a very short O–H‥N hydrogen bond: crystalline adduct of 2-methylpyridine and pentachlorophenol |
| Authors of publication | Steiner, Thomas; Wilson, Chick C.; Majerz, Irena |
| Journal of publication | Chemical Communications |
| Year of publication | 2000 |
| Journal issue | 14 |
| Pages of publication | 1231 |
| a | 9.276 ± 0.005 Å |
| b | 11.668 ± 0.006 Å |
| c | 6.849 ± 0.004 Å |
| α | 104.61 ± 0.03° |
| β | 105.06 ± 0.03° |
| γ | 99.87 ± 0.03° |
| Cell volume | 670 ± 0.7 Å3 |
| Cell temperature | 30 ± 1 K |
| Ambient diffraction temperature | 30 ± 1 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 | 0.0735 |
| Residual factor for significantly intense reflections | 0.0735 |
| Weighted residual factors for significantly intense reflections | 0.183 |
| Weighted residual factors for all reflections included in the refinement | 0.183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7110891.cif |
| 180222 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08. |
7110891.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
7110891.cif |
| 96001 | 2014-01-28 | cif/ Adding structures of 7110891 via cif-deposit CGI script. |
7110891.cif |
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