Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018166
Preview
| Coordinates | 2018166.cif |
|---|---|
| Structure factors | 2018166.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>,<i>N</i>'-bis(2-chlorobenzyl)-<i>N</i>''-(2,6- difluorobenzoyl)phosphoric triamide |
|---|---|
| Formula | C21 H18 Cl2 F2 N3 O2 P |
| Calculated formula | C21 H18 Cl2 F2 N3 O2 P |
| SMILES | Clc1c(CNP(=O)(NC(=O)c2c(F)cccc2F)NCc2c(Cl)cccc2)cccc1 |
| Title of publication | Different cyclic motifs in phosphoric triamides containing a C(O)NHP(O)(NH)~2~ skeleton and an <i>R</i>~2~^2^(10) graph set in three new compounds: a database analysis of hydrogen-bond strengths based on motifs |
| Authors of publication | Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Saneei, Anahid; Rheingold, Arnold L.; Golen, James A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o265 - o272 |
| a | 19.643 ± 0.003 Å |
| b | 4.9874 ± 0.0006 Å |
| c | 21.482 ± 0.003 Å |
| α | 90° |
| β | 102.056 ± 0.002° |
| γ | 90° |
| Cell volume | 2058.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0815 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
2018166.cif 2018166.hkl |
| 180850 | 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 2/01/81. |
2018166.cif 2018166.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. |
2018166.cif 2018166.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018166.cif 2018166.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. | 2018166.cif 2018166.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018166.cif 2018166.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2018166.cif 2018166.hkl |
| 23276 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018166, 2018167, 2018168 via cif-deposit CGI script. |
2018166.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.