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Information card for entry 7123818
Preview
| Coordinates | 7123818.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H28 N2 O4 |
|---|---|
| Calculated formula | C14 H28 N2 O4 |
| SMILES | [O-]C(=O)/C=C/C=C/C(=O)[O-].[NH3+]CCCC.[NH3+]CCCC |
| Title of publication | One-way EZ-Isomerization of Di(n-butylammonium) (Z,Z)-Muconate under Photoirradiation in the Crystalline State |
| Authors of publication | Matsumoto, Akikazu; Miyata, Mikiji; Odani, Toru; Sada, Kazuki |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal volume | 19 |
| Pages of publication | 2004 - 2005 |
| a | 5.5246 ± 0.0008 Å |
| b | 7.433 ± 0.001 Å |
| c | 10.865 ± 0.002 Å |
| α | 98.88 ± 0.01° |
| β | 100.86 ± 0.01° |
| γ | 104.38 ± 0.01° |
| Cell volume | 414.85 ± 0.12 Å3 |
| Cell temperature | 296.3 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7123818.cif |
| 295543 | 2024-10-18 | cif/7: Fixing Z values and formulae |
7123818.cif |
| 216934 | 2019-07-10 | cif/ Adding structures of 7123818 via cif-deposit CGI script. |
7123818.cif |
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Users of the data should acknowledge the original authors of the
structural data.