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Information card for entry 4501969
Preview
| Coordinates | 4501969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H16 O10 |
|---|---|
| Calculated formula | C12 H16 O10 |
| SMILES | OC(=O)[C@H]1[C@H](C2[C@H]([C@H](C1C=C2)C(=O)O)C(=O)O)C(=O)O.O.O |
| Title of publication | Two- and Three-Dimensional Assemblies Formed by Alkali Metal (Li+−Cs+) and Ba2+Ions with Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic Acid |
| Authors of publication | Thuéry, Pierre; Masci, Bernardo |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 9 |
| Pages of publication | 4109 |
| a | 7.0819 ± 0.0007 Å |
| b | 7.4369 ± 0.0004 Å |
| c | 25.476 ± 0.003 Å |
| α | 90° |
| β | 92.741 ± 0.005° |
| γ | 90° |
| Cell volume | 1340.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0925 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
4501969.cif |
| 179550 | 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 4/50/19. |
4501969.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501969.cif |
| 36187 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501969, 4501970, 4501971, 4501972, 4501973, 4501974, 4501975, 4501976 via cif-deposit CGI script. |
4501969.cif |
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Users of the data should acknowledge the original authors of the
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