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Information card for entry 7211781
Preview
| Coordinates | 7211781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | EH-01-65-10 (ethylpropion-3-yl) methoxy nitro- spiropyran |
|---|---|
| Formula | C25 H28 N2 O6 |
| Calculated formula | C25 H28 N2 O6 |
| SMILES | N1(C2(C(c3ccccc13)(C)C)C=Cc1c(O2)c(OC)cc(N(=O)=O)c1)CCCC(=O)OCC |
| Title of publication | The balance between closed and open forms of spiropyrans in the solid state |
| Authors of publication | Aakeröy, Christer B.; Hurley, Evan P.; Desper, John; Natali, Manuel; Douglawi, Antoin; Giordani, Silvia |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 1027 |
| a | 15.1881 ± 0.0013 Å |
| b | 12.6063 ± 0.001 Å |
| c | 12.1356 ± 0.001 Å |
| α | 90° |
| β | 103.863 ± 0.003° |
| γ | 90° |
| Cell volume | 2255.9 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7211781.cif |
| 180448 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/17. |
7211781.cif |
| 92368 | 2014-01-12 | cif/ Adding structures of 7211780, 7211781, 7211782 via cif-deposit CGI script. |
7211781.cif |
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Users of the data should acknowledge the original authors of the
structural data.