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Information card for entry 7245291
Preview
| Coordinates | 7245291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H16 Cl F5 N2 O |
|---|---|
| Calculated formula | C21 H16 Cl F5 N2 O |
| SMILES | [Cl-].Fc1c(c(F)c(F)c(F)c1F)C(=O)N(c1ccc([NH+](C)C)cc1)c1ccccc1 |
| 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 | 13.1986 ± 0.0003 Å |
| b | 9.3685 ± 0.0003 Å |
| c | 32.0246 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3959.88 ± 0.19 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
7245291.cif |
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