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Information card for entry 2018385
Preview
| Coordinates | 2018385.cif |
|---|---|
| Structure factors | 2018385.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>,<i>N</i>'-bis(2-chlorobenzyl)-<i>N</i>''-(2,2,2- trifluoroacetyl)phosphoric triamide |
|---|---|
| Formula | C16 H15 Cl2 F3 N3 O2 P |
| Calculated formula | C16 H15 Cl2 F3 N3 O2 P |
| SMILES | Clc1c(CNP(=O)(NCc2c(Cl)cccc2)NC(=O)C(F)(F)F)cccc1 |
| Title of publication | The double H-atom acceptability of the P=O group in new <i>X</i>P(O)(NHCH~2~C~6~H~4~-2-Cl)~2~ phosphoramidates [<i>X</i> = C~6~H~5~O‒ and CF~3~C(O)NH‒]: a database analysis of compounds having a P(O)(NH<i>R</i>) group |
| Authors of publication | Pourayoubi, Mehrdad; Nečas, Marek; Negari, Monireh |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o51 - o56 |
| a | 4.886 ± 0.0008 Å |
| b | 12.192 ± 0.002 Å |
| c | 15.838 ± 0.003 Å |
| α | 103.714 ± 0.017° |
| β | 94.636 ± 0.015° |
| γ | 96.099 ± 0.015° |
| Cell volume | 905.9 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.81 |
| 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. |
2018385.cif 2018385.hkl |
| 180852 | 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 2/01/83. |
2018385.cif 2018385.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. |
2018385.cif 2018385.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018385.cif 2018385.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. | 2018385.cif 2018385.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018385.cif 2018385.hkl |
| 38429 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018384, 2018385 via cif-deposit CGI script. |
2018385.cif |
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Users of the data should acknowledge the original authors of the
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