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Information card for entry 7052100
Preview
| Coordinates | 7052100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H20 Cl La O14 S2 |
|---|---|
| Calculated formula | C6 H20 Cl La O14 S2 |
| SMILES | [La]1(OS(=O)(=O)c2ccccc2S(=O)(=O)O1)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Cl-].O.O |
| Title of publication | Structural versatility in hydrated rare earth(iii) 1,2-benzenedisulfonates |
| Authors of publication | Deacon, Glen B.; Harika, Rita; Junk, Peter C.; Skelton, Brian W.; White, Allan H. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2007 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 634 |
| a | 7.256 ± 0.0005 Å |
| b | 12.7526 ± 0.0008 Å |
| c | 19.514 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1805.69 ± 0.19 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| 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 | 0.024 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for all reflections | 0.03 |
| Weighted residual factors for all reflections included in the refinement | 0.03 |
| Goodness-of-fit parameter for all reflections | 1.304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.306 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052100.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7052100.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052100.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052100.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7052100.cif |
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