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Information card for entry 2229763
Preview
| Coordinates | 2229763.cif |
|---|---|
| Structure factors | 2229763.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | <i>N</i>-(2-Fluorobenzoyl)-<i>N</i>',<i>N</i>''-bis(4-methylphenyl)phosphoric triamide |
|---|---|
| Chemical name | <i>N</i>-{bis[(4-methylphenyl)amino]phosphoryl}-2-fluorobenzamide |
| Formula | C21 H21 F N3 O2 P |
| Calculated formula | C21 H21 F N3 O2 P |
| SMILES | P(=O)(NC(=O)c1c(F)cccc1)(Nc1ccc(cc1)C)Nc1ccc(cc1)C |
| Title of publication | <i>N</i>-(2-Fluorobenzoyl)-<i>N</i>',<i>N</i>''-bis(4-methylphenyl)phosphoric triamide |
| Authors of publication | Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Rheingold, Arnold L.; Golen, James A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o934 |
| a | 9.7697 ± 0.0009 Å |
| b | 10.2197 ± 0.0009 Å |
| c | 20.2404 ± 0.0018 Å |
| α | 90° |
| β | 96.605 ± 0.001° |
| γ | 90° |
| Cell volume | 2007.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229763.cif 2229763.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229763.cif 2229763.hkl |
| 181218 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/97. |
2229763.cif 2229763.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229763.cif 2229763.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229763.cif 2229763.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. | 2229763.cif 2229763.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229763.cif 2229763.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229763.cif 2229763.hkl |
| 19235 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229763 via cif-deposit CGI script. |
2229763.cif |
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Users of the data should acknowledge the original authors of the
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