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Information card for entry 1554001
Preview
| Coordinates | 1554001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H12 O |
|---|---|
| Calculated formula | C17 H12 O |
| SMILES | c1ccccc1C#CC#Cc1ccc(cc1)OC |
| 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 | 13.8324 ± 0.0009 Å |
| b | 9.3533 ± 0.0006 Å |
| c | 10.2395 ± 0.0004 Å |
| α | 90° |
| β | 101.943 ± 0.002° |
| γ | 90° |
| Cell volume | 1296.1 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0622 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| 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. |
1554001.cif |
| 236409 | 2019-11-24 | cif/ Adding structures of 1554001 via cif-deposit CGI script. |
1554001.cif |
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Users of the data should acknowledge the original authors of the
structural data.