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Information card for entry 1529468
Preview
| Coordinates | 1529468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H17 N3 |
|---|---|
| Calculated formula | C20 H17 N3 |
| SMILES | N(c1cc2ccc(cc2cc1)/C=C/C=C/C=C(C#N)C#N)(C)C |
| Title of publication | Highly Sensitive Near-Infrared Fluorophores for in Vivo Detection of Amyloid-β Plaques in Alzheimer's Disease. |
| Authors of publication | Fu, Hualong; Cui, Mengchao; Zhao, Liu; Tu, Peiyu; Zhou, Kaixiang; Dai, Jiapei; Liu, Boli |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2015 |
| Journal volume | 58 |
| Journal issue | 17 |
| Pages of publication | 6972 - 6983 |
| a | 17.171 ± 0.005 Å |
| b | 7.611 ± 0.002 Å |
| c | 25.394 ± 0.008 Å |
| α | 90° |
| β | 95.737 ± 0.004° |
| γ | 90° |
| Cell volume | 3302.1 ± 1.7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.116 |
| Residual factor for significantly intense reflections | 0.0789 |
| Weighted residual factors for significantly intense reflections | 0.1788 |
| Weighted residual factors for all reflections included in the refinement | 0.2019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529468.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. |
1529468.cif |
| 160542 | 2015-10-06 | cif/ Updating files of 1529467, 1529468 Original log message: Adding full bibliography for 1529467--1529468.cif. |
1529468.cif |
| 153685 | 2015-08-27 | cif/ Adding structures of 1529468 via cif-deposit CGI script. |
1529468.cif |
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Users of the data should acknowledge the original authors of the
structural data.