Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236546
Preview
| Coordinates | 2236546.cif |
|---|---|
| Structure factors | 2236546.hkl |
| Original IUCr paper | HTML |
| Common name | (2,4-Difluorobenzoyl)[bis(pyrrolidin-1-yl)phosphoryl]amine |
|---|---|
| Chemical name | Bis(pyrrolidin-1-yl)phosphinic (2,4-difluorobenzoyl)amide |
| Formula | C15 H20 F2 N3 O2 P |
| Calculated formula | C15 H20 F2 N3 O2 P |
| Title of publication | Bis(pyrrolidin-1-yl)phosphinic (2,4-difluorobenzoyl)amide |
| Authors of publication | Keikha, Mojtaba; Pourayoubi, Mehrdad; Jasinski, Jerry P.; Golen, James A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2688 |
| a | 9.1028 ± 0.0003 Å |
| b | 9.9477 ± 0.0002 Å |
| c | 18.5465 ± 0.0005 Å |
| α | 90° |
| β | 92.268 ± 0.003° |
| γ | 90° |
| Cell volume | 1678.11 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/65. |
2236546.cif 2236546.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236546.cif 2236546.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236546.cif 2236546.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. | 2236546.cif 2236546.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. |
2236546.cif 2236546.hkl |
| 70124 | 2012-12-21 | cif/ Adding structures of 2236546 via cif-deposit CGI script. |
2236546.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.