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Information card for entry 2236548
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| Coordinates | 2236548.cif |
|---|---|
| Structure factors | 2236548.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3,6-Trichloro-5-(trichloromethyl)pyridine |
|---|---|
| Formula | C6 H Cl6 N |
| Calculated formula | C6 H Cl6 N |
| SMILES | Clc1cc(c(nc1Cl)Cl)C(Cl)(Cl)Cl |
| Title of publication | 2,3,6-Trichloro-5-(trichloromethyl)pyridine |
| Authors of publication | Zhu, Xue-mei; Pei, Li-jun; Cai, Zhao-sheng; Song, Zhan-qian; Shang, Shi-bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2723 |
| a | 8.31 ± 0.0017 Å |
| b | 17.018 ± 0.003 Å |
| c | 7.316 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1034.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 57 |
| Hermann-Mauguin space group symbol | P b c m |
| Hall space group symbol | -P 2c 2b |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (current) | 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 2/23/65. |
2236548.cif 2236548.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. |
2236548.cif 2236548.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2236548.cif 2236548.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236548.cif 2236548.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236548.cif 2236548.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236548.cif 2236548.hkl |
| 70126 | 2012-12-21 | cif/ Adding structures of 2236548 via cif-deposit CGI script. |
2236548.cif |
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Users of the data should acknowledge the original authors of the
structural data.