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Information card for entry 4025414
Preview
| Coordinates | 4025414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 5'-Bromo-6,2'-dichloro-[2,4']bipyridinyl |
|---|---|
| Formula | C10 H5 Br Cl2 N2 |
| Calculated formula | C10 H5 Br Cl2 N2 |
| SMILES | Brc1cnc(Cl)cc1c1nc(Cl)ccc1 |
| Title of publication | Synthesis of Polyhalogenated 4,4'-Bipyridines via a Simple Dimerization Procedure |
| Authors of publication | Mohamed Abboud; Victor Mamane; Emmanuel Aubert; Claude Lecomte; Yves Fort |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 3224 - 3231 |
| a | 13.6345 ± 0.0003 Å |
| b | 3.8144 ± 0.0001 Å |
| c | 19.833 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1031.46 ± 0.04 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0561 |
| Weighted residual factors for all reflections included in the refinement | 0.0576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025414.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4025414.cif |
| 178433 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/54. |
4025414.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4025414.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025414.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025414.cif |
| 11204 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025414 via cif-deposit CGI script. |
4025414.cif |
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Users of the data should acknowledge the original authors of the
structural data.