Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240607
Preview
| Coordinates | 2240607.cif |
|---|---|
| Structure factors | 2240607.hkl |
| Original IUCr paper | HTML |
| Common name | calcium levulinate dihydrate |
|---|---|
| Chemical name | <i>catena</i>-Poly[[diaquacalcium]-bis(μ~2~-4-oxobutanoato)] |
| Formula | C10 H18 Ca O8 |
| Calculated formula | C10 H18 Ca O8 |
| SMILES | C(=O)(CCC(=O)C)[O-].O.[Ca+2].C(=O)(CCC(=O)C)[O-].O |
| Title of publication | Crystal structure of a polymeric calcium levulinate dihydrate: <i>catena</i>-poly[[diaquacalcium]-bis(μ~2~-4-oxobutanoato)] |
| Authors of publication | Amarasekara, Ananda S.; Sterling-Wells, Dominique T.; Ordonez, Carlos; Ohoueu, Marie-Josiane; Fonari, Marina S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 494 - 497 |
| a | 17.644 ± 0.003 Å |
| b | 9.9627 ± 0.0019 Å |
| c | 7.816 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1373.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0313 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240607.cif 2240607.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240607.cif 2240607.hkl |
| 136399 | 2015-05-13 | cif/ hkl/ Adding structures of 2240607 via cif-deposit CGI script. |
2240607.cif 2240607.hkl |
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.