Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021094
Preview
Coordinates | 2021094.cif |
---|---|
Structure factors | 2021094.hkl |
Original IUCr paper | HTML |
Chemical name | <i>N</i>-(2,6-Difluorobenzoyl)-<i>N</i>',<i>N</i>''-bis[(<i>S</i>)-(-)-α-methylbenzyl]phosphoric triamide |
---|---|
Formula | C23 H24 F2 N3 O2 P |
Calculated formula | C23 H24 F2 N3 O2 P |
SMILES | P(=O)(NC(=O)c1c(F)cccc1F)(N[C@@H](C)c1ccccc1)N[C@@H](C)c1ccccc1 |
Title of publication | Chiral one-dimensional hydrogen-bonded architectures constructed from single-enantiomer phosphoric triamides |
Authors of publication | Eghbali Toularoud, Mahsa; Pourayoubi, Mehrdad; Dušek, Michal; Eigner, Václav; Damodaran, Krishnan |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 5 |
Pages of publication | 608 - 617 |
a | 9.7608 ± 0.0003 Å |
b | 10.6134 ± 0.0003 Å |
c | 11.2721 ± 0.0003 Å |
α | 77.398 ± 0.002° |
β | 75.589 ± 0.002° |
γ | 87.635 ± 0.002° |
Cell volume | 1103.64 ± 0.06 Å3 |
Cell temperature | 120 ± 0.1 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 6 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.05 |
Residual factor for significantly intense reflections | 0.0472 |
Weighted residual factors for significantly intense reflections | 0.1182 |
Weighted residual factors for all reflections included in the refinement | 0.1205 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.71 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2021094.html
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.