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Information card for entry 7216506
Preview
| Coordinates | 7216506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-Acetyl-3-phenyl-5-(9-anthryl)-2-pyrazoline. 2,2-bis(4-hydroxyphenyl)propane cocrystal |
|---|---|
| Formula | C40 H36 N2 O3 |
| Calculated formula | C40 H36 N2 O3 |
| SMILES | N1(N=C(CC1c1c2ccccc2cc2ccccc12)c1ccccc1)C(=O)C.Oc1ccc(cc1)C(C)(C)c1ccc(O)cc1 |
| Title of publication | Investigation of molecular arrangements and solid-state fluorescence properties of solvates and cocrystals of 1-acetyl-3-phenyl-5-(9-anthryl)-2-pyrazoline |
| Authors of publication | Feng, Qi; Wang, Mingliang; Xu, Chunxiang; Khan, Arshad; Wu, Xiaojuan; Lu, Jiao; Wei, Xiang |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5820 |
| a | 11.478 ± 0.002 Å |
| b | 15.142 ± 0.003 Å |
| c | 19.266 ± 0.004 Å |
| α | 90° |
| β | 101.27 ± 0.03° |
| γ | 90° |
| Cell volume | 3283.9 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.158 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1466 |
| Weighted residual factors for all reflections included in the refinement | 0.1906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180496 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65. |
7216506.cif |
| 119395 | 2014-07-07 | cif/ Updating files of 7216506, 7216507, 7216508, 7216509 Original log message: Adding full bibliography for 7216506--7216509.cif. |
7216506.cif |
| 116417 | 2014-06-11 | cif/ Adding structures of 7216506, 7216507, 7216508, 7216509 via cif-deposit CGI script. |
7216506.cif |
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Users of the data should acknowledge the original authors of the
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