Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228505
Preview
| Coordinates | 2228505.cif |
|---|---|
| Structure factors | 2228505.hkl |
| Original IUCr paper | HTML |
| Common name | Levocetirizinium dipicrate |
|---|---|
| Chemical name | 1-[2-(Carboxymethoxy)ethyl]-4-[(<i>R</i>)-(4- chlorophenyl)phenylmethyl]piperazine-1,4-diium bis(2,4,6-trinitrophenolate) |
| Formula | C33 H31 Cl N8 O17 |
| Calculated formula | C33 H31 Cl N8 O17 |
| SMILES | Clc1ccc([C@H]([NH+]2CC[NH+](CC2)CCOCC(=O)O)c2ccccc2)cc1.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O |
| Title of publication | Levocetirizinium dipicrate |
| Authors of publication | Jasinski, Jerry P.; Butcher, Ray J.; Siddegowda, M. S.; Yathirajan, H. S.; Ramesha, A. R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3167 |
| a | 11.2444 ± 0.0001 Å |
| b | 15.772 ± 0.0002 Å |
| c | 20.6204 ± 0.0002 Å |
| α | 90° |
| β | 95.998 ± 0.001° |
| γ | 90° |
| Cell volume | 3636.94 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181206 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/85. |
2228505.cif 2228505.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228505.cif 2228505.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228505.cif 2228505.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. | 2228505.cif 2228505.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228505.cif 2228505.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228505.cif 2228505.hkl |
| 5794 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228502, 2228503, 2228504, 2228505, 2228506, 2228507, 2228508, 2228509, 2228510, 2228511 via cif-deposit CGI script. |
2228505.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.