Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105122
Preview
| Coordinates | 2105122.cif |
|---|---|
| Structure factors | 2105122.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C22 H32 N6 O12 S2 |
|---|---|
| Calculated formula | C22 H32 N6 O12 S2 |
| SMILES | C(=O)(C1=C(CS[C@@H]2[C@@H](C(=O)N12)NC(=O)C(=N\OC(C)(C)C(=O)O)/c1nc(N)sc1)C[n+]1ccccc1)[O-].O.O.O.O.O |
| Title of publication | Invariom modeling of ceftazidime pentahydrate: molecular properties from a 200 second synchrotron microcrystal experiment |
| Authors of publication | Schürmann, C. J.; Pröpper, K.; Wagner, T.; Dittrich, B. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | 313 - 317 |
| a | 8.9716 ± 0.0005 Å |
| b | 10.3943 ± 0.0007 Å |
| c | 31.5444 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2941.6 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0982 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.5191 |
| Diffraction radiation wavelength | 0.65 Å |
| Diffraction radiation type | monochromatedsynchrotronradiation |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105122.cif 2105122.hkl |
| 180910 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/51. |
2105122.cif 2105122.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105122.cif 2105122.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105122.cif 2105122.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. | 2105122.cif 2105122.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2105122.cif 2105122.hkl |
| 61656 | 2012-07-05 | cif/ Adding structures of 2105122 via cif-deposit CGI script. |
2105122.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.