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Information card for entry 7242706
Preview
| Coordinates | 7242706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3ma |
|---|---|
| Formula | C18 H16 F N O |
| Calculated formula | C18 H16 F N O |
| SMILES | Fc1c2c(c(n(=O)c(c2C)Cc2ccccc2)C)ccc1 |
| Title of publication | DCM self-trapping by the host deformation in flexible host–guest molecules |
| Authors of publication | Miao, Le-Ping; Qi, Qi; Han, Xiang-Bin; Zhang, Wen |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 23 |
| Pages of publication | 4136 - 4142 |
| a | 8.5788 ± 0.0003 Å |
| b | 11.5484 ± 0.0004 Å |
| c | 15.5295 ± 0.0004 Å |
| α | 71.665 ± 0.001° |
| β | 76.089 ± 0.001° |
| γ | 77.225 ± 0.001° |
| Cell volume | 1399.8 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242706.cif |
| 267130 | 2021-07-05 | cif/ Updating files of 7242699, 7242700, 7242701, 7242702, 7242703, 7242704, 7242705, 7242706, 7242707, 7242708, 7242709, 7242710, 7242711, 7242712 Original log message: Adding full bibliography for 7242699--7242712.cif. |
7242706.cif |
| 264507 | 2021-04-25 | cif/ Adding structures of 7242699, 7242700, 7242701, 7242702, 7242703, 7242704, 7242705, 7242706, 7242707, 7242708, 7242709, 7242710, 7242711, 7242712 via cif-deposit CGI script. |
7242706.cif |
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Users of the data should acknowledge the original authors of the
structural data.