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Information card for entry 1554000
Preview
| Coordinates | 1554000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 N |
|---|---|
| Calculated formula | C18 H15 N |
| SMILES | c1ccccc1C#CC#Cc1ccc(cc1)N(C)C |
| Title of publication | Contrasting Solid-State Fluorescence of Diynes with Small and Large Aryl Substituents: Crystal Packing Dependence and Stimuli-Responsive Fluorescence Switching. |
| Authors of publication | Pati, Avik Kumar; Gharpure, Santosh J.; Mishra, Ashok K. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 42 |
| Pages of publication | 10481 - 10493 |
| a | 9.872 ± 0.003 Å |
| b | 12.082 ± 0.003 Å |
| c | 12.46 ± 0.003 Å |
| α | 90° |
| β | 103.028 ± 0.009° |
| γ | 90° |
| Cell volume | 1447.9 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1016 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554000.cif |
| 236407 | 2019-11-24 | cif/ Adding structures of 1554000 via cif-deposit CGI script. |
1554000.cif |
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Users of the data should acknowledge the original authors of the
structural data.