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Information card for entry 4504661
Preview
| Coordinates | 4504661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Triaquabis{pyridine-2,6-dicarboxylato}cerium(IV)tertahydrate |
|---|---|
| Formula | C14 H20 Ce N2 O15 |
| Calculated formula | C14 H20 Ce N2 O15 |
| Title of publication | A Novel Water Octamer in Ce(dipic)2(H2O)3·4H2O: Crystallographic, Thermal, and Theoretical Studies |
| Authors of publication | Prasad, T. K.; Rajasekharan, M. V. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 488 |
| a | 10.0048 ± 0.0008 Å |
| b | 10.4951 ± 0.0008 Å |
| c | 10.6453 ± 0.0008 Å |
| α | 93.816 ± 0.001° |
| β | 107.843 ± 0.001° |
| γ | 93.688 ± 0.001° |
| Cell volume | 1057.42 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0175 |
| Residual factor for significantly intense reflections | 0.0173 |
| Weighted residual factors for significantly intense reflections | 0.048 |
| Weighted residual factors for all reflections included in the refinement | 0.0481 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.241 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504661.cif |
| 179581 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/46. |
4504661.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504661.cif |
| 47465 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504661 via cif-deposit CGI script. |
4504661.cif |
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Users of the data should acknowledge the original authors of the
structural data.