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Information card for entry 7011690
Preview
| Coordinates | 7011690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H22 Cl N4 P |
|---|---|
| Calculated formula | C22 H22 Cl N4 P |
| SMILES | P1(Cl)N([C@H]2[C@@H](CCCC2)N1Cc1ccc(cc1)C#N)Cc1ccc(cc1)C#N |
| Title of publication | On the mechanisms of degenerate halogen exchange in phosphorus(iii) halides |
| Authors of publication | Renard, Sylvie L.; Fisher, Julie; Kilner, Colin A.; Thornton-Pett, Mark; Kee, Terence P. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2002 |
| Journal issue | 14 |
| Pages of publication | 2921 |
| a | 7.473 ± 0.0003 Å |
| b | 15.6217 ± 0.0009 Å |
| c | 17.9713 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2097.99 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0844 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7011690.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7011690.cif |
| 202017 | 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. |
7011690.cif |
| 179820 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/16. |
7011690.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011690.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011690.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011690.cif |
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