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Information card for entry 4500721
Preview
| Coordinates | 4500721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (Z,Z)-muconic isoprorylammonium |
|---|---|
| Formula | C12 H24 N2 O4 |
| Calculated formula | C12 H24 N2 O4 |
| SMILES | [NH3+]C(C)C.O=C(/C=C\C=C/C(=O)[O-])[O-].C(C)(C)[NH3+] |
| Title of publication | Single-Crystal-to-Single-Crystal Transformation of Di(isopropylammonium) (Z,Z)-Muconate into the (E,E)-Muconate during One-Way Photoisomerization in the Solid State |
| Authors of publication | Nishizawa, Natsuko; Nakamura, Junya; Matsumoto, Akikazu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 3442 |
| a | 6.5119 ± 0.0014 Å |
| b | 5.8624 ± 0.0008 Å |
| c | 20.426 ± 0.005 Å |
| α | 90° |
| β | 93.904 ± 0.008° |
| γ | 90° |
| Cell volume | 778 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0713 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1517 |
| Weighted residual factors for all reflections included in the refinement | 0.1641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| 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. |
4500721.cif |
| 179538 | 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 4/50/07. |
4500721.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500721.cif |
| 34605 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500721 via cif-deposit CGI script. |
4500721.cif |
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Users of the data should acknowledge the original authors of the
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