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Information card for entry 4514120
Preview
| Coordinates | 4514120.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H18 |
|---|---|
| Calculated formula | C25 H18 |
| SMILES | c12ccccc1c(c1c(c2)c2c(cc1)cc(cc2)C)c1ccccc1 |
| Title of publication | Synthesis of Polysubstituted Polycyclic Aromatic Hydrocarbons by Gold-Catalyzed Cyclization–Oxidation of Alkylidenecyclopropane-Containing 1,5-Enynes |
| Authors of publication | Yu, Liu-Zhu; Wei, Yin; Shi, Min |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 7 |
| Pages of publication | 4242 |
| a | 13.316 ± 0.002 Å |
| b | 20.47 ± 0.003 Å |
| c | 6.2779 ± 0.001 Å |
| α | 90° |
| β | 101.369 ± 0.004° |
| γ | 90° |
| Cell volume | 1677.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0747 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1342 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514120.cif |
| 200650 | 2017-09-12 | cif/ Updating files of 4514120, 4514121, 4514122 Original log message: Adding full bibliography for 4514120--4514122.cif. |
4514120.cif |
| 196943 | 2017-05-25 | cif/ Adding structures of 4514120 via cif-deposit CGI script. |
4514120.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.