Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019919
Preview
| Coordinates | 2019919.cif |
|---|---|
| Structure factors | 2019919.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>',<i>N</i>''-Tribenzylphosphorothioic triamide |
|---|---|
| Formula | C21 H24 N3 P S |
| Calculated formula | C21 H24 N3 P S |
| SMILES | S=P(NCc1ccccc1)(NCc1ccccc1)NCc1ccccc1 |
| Title of publication | A new phosphorothioic triamide structure: P(S)[NHCH~2~C~6~H~5~]~3~ |
| Authors of publication | Raissi Shabari, Akbar; Pourayoubi, Mehrdad; Marandi, Pari; Dušek, Michal; Eigner, Václav |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 338 - 343 |
| a | 19.1669 ± 0.001 Å |
| b | 4.9965 ± 0.0002 Å |
| c | 21.2416 ± 0.0011 Å |
| α | 90° |
| β | 101.946 ± 0.004° |
| γ | 90° |
| Cell volume | 1990.2 ± 0.17 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| 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 | 0.0617 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1315 |
| Weighted residual factors for all reflections included in the refinement | 0.1375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.85 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019919.cif 2019919.hkl |
| 180867 | 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 2/01/99. |
2019919.cif 2019919.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. |
2019919.cif 2019919.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2019919.cif 2019919.hkl |
| 134584 | 2015-04-02 | cif/ hkl/ Adding structures of 2019919 via cif-deposit CGI script. |
2019919.cif 2019919.hkl |
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.