Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231661
Preview
| Coordinates | 2231661.cif |
|---|---|
| Structure factors | 2231661.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3,4-Dibromo-2,5-bis[(diethoxyphosphoryl)methyl]-1-phenylsulfonyl- 1<i>H</i>-pyrrole |
|---|---|
| Chemical name | diethyl {[1-(benzenesulfonyl)-3,4-dibromo-5- [(diethoxyphosphoryl)methyl]-1<i>H</i>-pyrrol-2-yl]methyl}phosphonate |
| Formula | C20 H29 Br2 N O8 P2 S |
| Calculated formula | C20 H29 Br2 N O8 P2 S |
| Title of publication | 3,4-Dibromo-2,5-bis[(diethoxyphosphoryl)methyl]-1-phenylsulfonyl-1<i>H</i>-pyrrole |
| Authors of publication | Karthikeyan, S.; Sethusankar, K.; Rajeswaran, Ganesan Gobi; Mohanakrishnan, Arasambattu K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2212 - o2213 |
| a | 9.6524 ± 0.0002 Å |
| b | 17.5137 ± 0.0005 Å |
| c | 15.8965 ± 0.0004 Å |
| α | 90° |
| β | 95.506 ± 0.001° |
| γ | 90° |
| Cell volume | 2674.89 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0967 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231661.cif 2231661.hkl |
| 181238 | 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 2/23/16. |
2231661.cif 2231661.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. |
2231661.cif 2231661.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231661.cif 2231661.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. | 2231661.cif 2231661.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231661.cif 2231661.hkl |
| 27792 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231661 via cif-deposit CGI script. |
2231661.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.