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Information card for entry 7127759
Preview
| Coordinates | 7127759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H26 O2 |
|---|---|
| Calculated formula | C31 H26 O2 |
| SMILES | O/C(=C1\C(=CC(=C1)C(C)(C)C)C(=O)c1cc2c(cc1)cccc2)c1cc2c(cccc2)cc1 |
| Title of publication | Synthesis of fulvene-containing boron complexes with aggregation-induced emission and mechanochromic luminescence. |
| Authors of publication | Yan, Cai-Xin; Lin, Qian-Qian; Li, Sha; Wu, Cheng-Juan; Li, Yan-An; Fan, Jian-Zhong; Ma, Jian-Ping; Geng, Yan; Dong, Yu-Bin |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 92 |
| Pages of publication | 14435 - 14438 |
| a | 9.6358 ± 0.0007 Å |
| b | 10.2626 ± 0.0006 Å |
| c | 12.5875 ± 0.0008 Å |
| α | 75.48 ± 0.005° |
| β | 73.81 ± 0.006° |
| γ | 83.749 ± 0.006° |
| Cell volume | 1156.19 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.1374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7127759.cif |
| 260473 | 2021-01-04 | cif/ Adding structures of 7127758, 7127759, 7127760 via cif-deposit CGI script. |
7127759.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.