Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7205653
Preview
| Coordinates | 7205653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H5 Ca0.5 O2 |
|---|---|
| Calculated formula | C4 H5 Ca0.5 O2 |
| Title of publication | Stereospecific solid-state cyclodimerization of bis(trans-2-butenoato)calcium and triaquabis(trans-2-butenoato)magnesium |
| Authors of publication | Hickey, Magali B.; Schlam, Roxana F.; Guo, Chengyun; Cho, Tae H.; Snider, Barry B.; Foxman, Bruce M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3146 |
| a | 14.536 ± 0.003 Å |
| b | 5.2295 ± 0.0005 Å |
| c | 6.4483 ± 0.0008 Å |
| α | 90° |
| β | 100.415 ± 0.013° |
| γ | 90° |
| Cell volume | 482.1 ± 0.13 Å3 |
| Cell temperature | 294 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for all reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.042 |
| Weighted residual factors for all reflections included in the refinement | 0.042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205653.cif |
| 288252 | 2023-12-12 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9842. This change affected only the misspelt variants of the '_diffrn_measurement_device_type' data name. |
7205653.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7205653.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205653.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205653.cif |
| 20980 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205653, 7205654 via cif-deposit CGI script. |
7205653.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.