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Information card for entry 7102780
Preview
| Coordinates | 7102780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Dibenzyl (Z,Z)-muconate |
|---|---|
| Chemical name | Dibenzyl (Z,Z)-muconate |
| Formula | C20 H18 O4 |
| Calculated formula | C20 H18 O4 |
| SMILES | C(=C\C(=O)OCc1ccccc1)\C=C/C(=O)OCc1ccccc1 |
| Title of publication | Direct observation of change in the molecular structure of benzyl (Z,Z)-muconate during photoisomerization in the solid state |
| Authors of publication | Furukawa, Daisuke; Kobatake, Seiya; Matsumoto, Akikazu |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2008 |
| Journal issue | 1 |
| Pages of publication | 55 - 57 |
| a | 10.332 ± 0.004 Å |
| b | 5.682 ± 0.002 Å |
| c | 14.791 ± 0.007 Å |
| α | 90° |
| β | 105.86 ± 0.04° |
| γ | 90° |
| Cell volume | 835.2 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0835 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7102780.cif |
| 210778 | 2018-09-10 | cif/7/ Updating bibliography in entries 7102780-7102782, 7113167-7113169. Marking entries 7113167-7113169 as duplicates of entries 7102780-7102782. |
7102780.cif |
| 180129 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/27. |
7102780.cif |
| 106664 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly. |
7102780.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7102780.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7102780.cif |
| 903 | 2009-11-23 | cif/ Setting svn:keywords property on those CIFs that did not have them. |
7102780.cif |
| 686 | 2009-04-27 | Depositing 857 CIFs from Chem-Comm-2008. |
7102780.cif |
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Users of the data should acknowledge the original authors of the
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