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Information card for entry 4501735
Preview
| Coordinates | 4501735.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Dibenzyl (E,E)-muconate |
|---|---|
| Formula | C20 H18 O4 |
| Calculated formula | C20 H18 O4 |
| SMILES | C(=C\C(=O)OCc1ccccc1)\C=C/C(=O)OCc1ccccc1 |
| Title of publication | Crystal Phase Transition and Solid-State Photoisomerization of Benzyl (Z,Z)-Muconate Polymorphs Studied by Direct Observation of Crystal Structure Change |
| Authors of publication | Nishizawa, Natsuko; Furukawa, Daisuke; Kobatake, Seiya; Matsumoto, Akikazu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 7 |
| Pages of publication | 3203 |
| a | 10.327 ± 0.004 Å |
| b | 5.613 ± 0.003 Å |
| c | 14.453 ± 0.005 Å |
| α | 90° |
| β | 108.48 ± 0.02° |
| γ | 90° |
| Cell volume | 794.6 ± 0.6 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0904 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1911 |
| Weighted residual factors for all reflections included in the refinement | 0.2102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71075 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. |
4501735.cif |
| 179548 | 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 4/50/17. |
4501735.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501735.cif |
| 36067 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501735 via cif-deposit CGI script. |
4501735.cif |
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Users of the data should acknowledge the original authors of the
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