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Information card for entry 7229890
Preview
| Coordinates | 7229890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-acetyl-3-(phenyl)-5-(1-pyrenyl) pyrazoline |
|---|---|
| Formula | C27 H20 N2 O |
| Calculated formula | C27 H20 N2 O |
| SMILES | N1(N=C(CC1c1c2ccc3c4c2c(ccc4ccc3)cc1)c1ccccc1)C(=O)C |
| Title of publication | Polymorphism and solvates of 1-acetyl-3-(phenyl)-5-(1-pyrenyl)pyrazoline: the structures, thermal and optical-physical properties |
| Authors of publication | Feng, Qi; Wang, Jiali; Ding, Shiyuan; Chen, Yang; Diao, Guowang; Zhu, Pingting |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 5 |
| Pages of publication | 661 |
| a | 9.3054 ± 0.0009 Å |
| b | 28.633 ± 0.003 Å |
| c | 15.6531 ± 0.0016 Å |
| α | 90° |
| β | 103.437 ± 0.003° |
| γ | 90° |
| Cell volume | 4056.5 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1595 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
7229890.cif |
| 228959 | 2019-11-17 | cif/ Updating files of 7229888, 7229889, 7229890 Original log message: Adding full bibliography for 7229888--7229890.cif. |
7229890.cif |
| 206958 | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7229890.cif |
| 204897 | 2018-01-06 | cif/ Adding structures of 7229888, 7229889, 7229890 via cif-deposit CGI script. |
7229890.cif |
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Users of the data should acknowledge the original authors of the
structural data.