Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236513
Preview
| Coordinates | 2236513.cif |
|---|---|
| Structure factors | 2236513.hkl |
| Original IUCr paper | HTML |
| Common name | caesium 3,5-dinitrobenzoate dihydrate |
|---|---|
| Chemical name | Poly[μ~3~-aqua-aqua(μ~3~-3,5-dinitrobenzoato- κ<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)caesium] |
| Formula | C7 H7 Cs N2 O8 |
| Calculated formula | C7 H7 Cs N2 O8 |
| SMILES | [Cs+].O.O.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | Poly[μ~3~-aqua-aqua(μ~3~-3,5-dinitrobenzoato-κ<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)caesium] |
| Authors of publication | Smith, Graham |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | m1241 - m1242 |
| a | 15.1249 ± 0.0005 Å |
| b | 4.6223 ± 0.0001 Å |
| c | 17.1024 ± 0.0006 Å |
| α | 90° |
| β | 107.782 ± 0.004° |
| γ | 90° |
| Cell volume | 1138.54 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0294 |
| Residual factor for significantly intense reflections | 0.0236 |
| Weighted residual factors for significantly intense reflections | 0.0461 |
| Weighted residual factors for all reflections included in the refinement | 0.0484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2236513.cif 2236513.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. |
2236513.cif 2236513.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236513.cif 2236513.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. | 2236513.cif 2236513.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. |
2236513.cif 2236513.hkl |
| 70089 | 2012-12-21 | cif/ Adding structures of 2236513 via cif-deposit CGI script. |
2236513.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.