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Information card for entry 2018619
Preview
| Coordinates | 2018619.cif |
|---|---|
| Structure factors | 2018619.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrabenzyl-<i>N</i>''-(3,5- difluorobenzoyl)phosphoric triamide |
|---|---|
| Formula | C35 H32 F2 N3 O2 P |
| Calculated formula | C35 H32 F2 N3 O2 P |
| SMILES | P(=O)(NC(=O)c1cc(F)cc(F)c1)(N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Three new [<i>X</i>C(O)NH]P(O)[N(CH~2~C~6~H~5~)~2~]~2~ phosphoric triamides (<i>X</i> = CClF~2~, 3-F-C~6~H~4~ and 3,5-F~2~-C~6~H~3~): a database analysis of tertiary N-atom geometry in compounds with a C(O)NHP(O)[N]~2~ core |
| Authors of publication | Pourayoubi, Mehrdad; Jasinski, Jerry P.; Shoghpour Bayraq, Samad; Eshghi, Hossein; Keeley, Amanda C.; Bruno, Giuseppe; Amiri Rudbari, Hadi |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o399 - o404 |
| a | 11.9526 ± 0.0011 Å |
| b | 12.2897 ± 0.001 Å |
| c | 12.7463 ± 0.0012 Å |
| α | 102.074 ± 0.007° |
| β | 104.462 ± 0.008° |
| γ | 118.262 ± 0.009° |
| Cell volume | 1474.5 ± 0.3 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018619.cif 2018619.hkl |
| 180855 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018619.cif 2018619.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018619.cif 2018619.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018619.cif 2018619.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. | 2018619.cif 2018619.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018619.cif 2018619.hkl |
| 69734 | 2012-12-21 | cif/ Adding structures of 2018617, 2018618, 2018619 via cif-deposit CGI script. |
2018619.cif |
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Users of the data should acknowledge the original authors of the
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