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Information card for entry 7245290
Preview
| Coordinates | 7245290.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H17 Cl F5 N2 O1.5 |
|---|---|
| Calculated formula | C21 H17 Cl F5 N2 O1.5 |
| SMILES | [Cl-].Fc1c(F)c(F)c(c(F)c1F)C(=O)N(c1ccc([NH+](C)C)cc1)c1ccccc1.O |
| Title of publication | Reversible On/Off Conformational Switching of Pentafluorobenzoyl Amide Triggered by Acid Vapor and Sublimation |
| Authors of publication | Yamasaki, Ryu; Harada, Misuzu; Ito, Ai; Fukuda, Kazuo; Matsumoto, Shota; Karasawa, Satoru; Okamoto, Iwao |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 9.0543 ± 0.0002 Å |
| b | 13.035 ± 0.0002 Å |
| c | 34.3367 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4052.51 ± 0.13 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277197 (current) | 2022-08-11 | cif/ Adding structures of 7245290, 7245291 via cif-deposit CGI script. |
7245290.cif |
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