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Information card for entry 4038017
Preview
| Coordinates | 4038017.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H15 F5 N3 O3 |
|---|---|
| Calculated formula | C21 H16 F5 N3 O3 |
| SMILES | c1(c(c(c(c(c1/C=N/NC(=O)c1c(cc2ccccc2c1)O)F)F)F)F)F.CN(C)C=O |
| Title of publication | A Crystallographic Elucidation of Stimuli Controlled Molecular Rotation for Reversible Sol-Gel Transformation. |
| Authors of publication | Khan, Mehebub Ali; Ghosh, Soumen; Bera, Sachinath; Hoque, Anamika; Sk, Ismail; Ansari, Shagufi Naz; Mobin, Shaikh M.; Alam, Md Akhtarul |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 6.9689 ± 0.0004 Å |
| b | 24.8459 ± 0.0012 Å |
| c | 12.2965 ± 0.0006 Å |
| α | 90° |
| β | 102.347 ± 0.005° |
| γ | 90° |
| Cell volume | 2079.88 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0835 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1778 |
| Weighted residual factors for all reflections included in the refinement | 0.195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248688 (current) | 2020-03-04 | cif/ Adding structures of 4038017 via cif-deposit CGI script. |
4038017.cif |
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Users of the data should acknowledge the original authors of the
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