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Information card for entry 7220694
Preview
| Coordinates | 7220694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C78 H78 B2 N2 O2 |
|---|---|
| Calculated formula | C78 H78 B2 N2 O2 |
| SMILES | [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C[n+]1ccc(cc1)/C=C/c1c(OCCCC)cc(/C=C/c2cc[n+](C)cc2)c(OCCCC)c1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | A-π-D-π-A pyridinium salts: synthesis, crystal structures, two-photon absorption properties and application to biological imaging |
| Authors of publication | Liu, Zhaodi; Hao, Fuying; Xu, Huajie; Wang, Hui; Wu, Jieying; Tian, Yupeng |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 29 |
| Pages of publication | 5562 |
| a | 9.4289 ± 0.0005 Å |
| b | 9.4465 ± 0.0005 Å |
| c | 19.5338 ± 0.001 Å |
| α | 77.352 ± 0.003° |
| β | 86.44 ± 0.003° |
| γ | 64.489 ± 0.002° |
| Cell volume | 1531.11 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0919 |
| Residual factor for significantly intense reflections | 0.0832 |
| Weighted residual factors for significantly intense reflections | 0.2114 |
| Weighted residual factors for all reflections included in the refinement | 0.2159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.222 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220694.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220694.cif |
| 153117 | 2015-08-08 | cif/ Updating files of 7220694, 7220695 Original log message: Adding full bibliography for 7220694--7220695.cif. |
7220694.cif |
| 138959 | 2015-06-09 | cif/ Adding structures of 7220694, 7220695 via cif-deposit CGI script. |
7220694.cif |
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