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Information card for entry 2231306
Preview
| Coordinates | 2231306.cif |
|---|---|
| Structure factors | 2231306.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>,<i>N</i>'-Bis(2-chlorobenzyl)-<i>N</i>''-(2,2,2- trichloroacetyl)phosphoric triamide |
|---|---|
| Formula | C16 H15 Cl5 N3 O2 P |
| Calculated formula | C16 H15 Cl5 N3 O2 P |
| Title of publication | <i>N</i>,<i>N</i>'-Bis(2-chlorobenzyl)-<i>N</i>''-(2,2,2-trichloroacetyl)phosphoric triamide |
| Authors of publication | Pourayoubi, Mehrdad; Fadaei, Hassan; Parvez, Masood |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2046 |
| a | 9.9789 ± 0.0002 Å |
| b | 10.6058 ± 0.0003 Å |
| c | 10.8386 ± 0.0003 Å |
| α | 75.892 ± 0.0013° |
| β | 72.225 ± 0.0015° |
| γ | 69.605 ± 0.0015° |
| Cell volume | 1011.66 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231306.cif 2231306.hkl |
| 181235 | 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 2/23/13. |
2231306.cif 2231306.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. |
2231306.cif 2231306.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231306.cif 2231306.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. | 2231306.cif 2231306.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231306.cif 2231306.hkl |
| 27221 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231306 via cif-deposit CGI script. |
2231306.cif |
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Users of the data should acknowledge the original authors of the
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