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Information card for entry 4501981
Preview
| Coordinates | 4501981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 O6 |
|---|---|
| Calculated formula | C12 H14 O6 |
| SMILES | [C@H](C(=O)O)(C)Oc1cccc(c1)O[C@@H](C(=O)O)C |
| Title of publication | A Racemic Conglomerate Nipped in the Bud: A Molecular View of Enantiomer Cross-Inhibition of Conglomerate Nucleation at a Surface |
| Authors of publication | Robin, Abel; Iavicoli, Patrizia; Wurst, Klaus; Dyer, Matthew S.; Haq, Sam; Amabilino, David B.; Raval, Rasmita |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 4516 |
| a | 5.0521 ± 0.0002 Å |
| b | 11.724 ± 0.0003 Å |
| c | 20.407 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1208.72 ± 0.08 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0302 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| 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. |
4501981.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. |
4501981.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501981.cif |
| 36191 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501981 via cif-deposit CGI script. |
4501981.cif |
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Users of the data should acknowledge the original authors of the
structural data.