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Information card for entry 2233447
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| Coordinates | 2233447.cif |
|---|---|
| Structure factors | 2233447.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2,4-difluorobenzoyl)- <i>N</i>,<i>N</i>'-dimethylphosphoric triamide |
|---|---|
| Formula | C23 H24 F2 N3 O2 P |
| Calculated formula | C23 H24 F2 N3 O2 P |
| SMILES | P(=O)(NC(=O)c1ccc(F)cc1F)(N(Cc1ccccc1)C)N(Cc1ccccc1)C |
| Title of publication | <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2,4-difluorobenzoyl)-<i>N</i>,<i>N</i>'-dimethylphosphoric triamide |
| Authors of publication | Pourayoubi, Mehrdad; Shoghpour, Samad; Torre-Fernández, Laura; García-Granda, Santiago |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o270 - o271 |
| a | 10.3619 ± 0.0006 Å |
| b | 10.7721 ± 0.001 Å |
| c | 11.6433 ± 0.0008 Å |
| α | 70.523 ± 0.007° |
| β | 72.495 ± 0.005° |
| γ | 70.197 ± 0.007° |
| Cell volume | 1126.65 ± 0.16 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 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 | 0.0834 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2233447.cif 2233447.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233447.cif 2233447.hkl |
| 181256 | 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 2/23/34. |
2233447.cif 2233447.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. |
2233447.cif 2233447.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233447.cif 2233447.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. | 2233447.cif 2233447.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233447.cif 2233447.hkl |
| 38240 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233447 via cif-deposit CGI script. |
2233447.cif |
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Users of the data should acknowledge the original authors of the
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