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Information card for entry 4515400
Preview
| Coordinates | 4515400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 N2 O5 |
|---|---|
| Calculated formula | C21 H20 N2 O5 |
| SMILES | O1c2c(cc(N(=O)=O)cc2)C=CC21N(c1c(cc(C(=O)OC)cc1)C2(C)C)C |
| Title of publication | Tetraphenylethene-Induced Free Volumes for the Isomerization of Spiropyran toward Multifunctional Materials in the Solid State. |
| Authors of publication | Wu, Zhen; Pan, Kai; Mo, Shenzhong; Wang, Bijun; Zhao, Xujie; Yin, Meizhen |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2018 |
| Journal volume | 10 |
| Journal issue | 36 |
| Pages of publication | 30879 - 30886 |
| a | 10.0146 ± 0.0004 Å |
| b | 11.1886 ± 0.0006 Å |
| c | 17.0626 ± 0.0008 Å |
| α | 90° |
| β | 100.955 ± 0.005° |
| γ | 90° |
| Cell volume | 1877.01 ± 0.16 Å3 |
| Cell temperature | 105.5 K |
| Ambient diffraction temperature | 105.5 K |
| Number of distinct elements | 4 |
| 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4515400.cif |
| 225554 | 2019-11-10 | cif/ Adding structures of 4515400 via cif-deposit CGI script. |
4515400.cif |
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Users of the data should acknowledge the original authors of the
structural data.