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Information card for entry 4518500
Preview
| Coordinates | 4518500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C81 H68 N4 O8 |
|---|---|
| Calculated formula | C81 H68 N4 O8 |
| SMILES | O(c1ccc(cc1)N(c1ccc(OC)cc1)c1ccc2c(c1)C1(c3c(ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c3)c3c1cc(N(c1ccc(OC)cc1)c1ccc(OC)cc1)cc3)c1c2ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)c1)C |
| Title of publication | Correlation between the Intrinsic Photophysical Properties of the Spirobifluorene-Derived Monomer |
| Authors of publication | Wang, Jie; Shi, Dong |
| Journal of publication | ACS Omega |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 5972 - 5980 |
| a | 13.8322 ± 0.0004 Å |
| b | 14.8314 ± 0.0005 Å |
| c | 17.2503 ± 0.0006 Å |
| α | 86.082 ± 0.001° |
| β | 70.408 ± 0.001° |
| γ | 80.111 ± 0.001° |
| Cell volume | 3284.27 ± 0.19 Å3 |
| Cell temperature | 308 ± 2 K |
| Ambient diffraction temperature | 308 ± 2 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 all reflections | 0.1305 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.1702 |
| Weighted residual factors for all reflections included in the refinement | 0.2197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4518500.cif |
| 262442 | 2021-03-04 | cif/ Updating files of 4518498, 4518499, 4518500 Original log message: Adding full bibliography for 4518498--4518500.cif. |
4518500.cif |
| 262078 | 2021-02-19 | cif/ Adding structures of 4518500 via cif-deposit CGI script. |
4518500.cif |
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Users of the data should acknowledge the original authors of the
structural data.