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Information card for entry 7244178
Preview
| Coordinates | 7244178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-amino-2,3,6-trifluorobenzonitrile |
|---|---|
| Formula | C7 H3 F3 N2 |
| Calculated formula | C7 H3 F3 N2 |
| SMILES | Nc1c(F)c(F)c(c(F)c1)C#N |
| Title of publication | Polyhalogenated aminobenzonitriles vs. their co-crystals with 18-crown-6: amino group position as a tool to control crystal packing and solid-state fluorescence |
| Authors of publication | Vaganova, Tamara A.; Benassi, Enrico; Gatilov, Yurij V.; Chuikov, Igor P.; Pishchur, Denis P.; Malykhin, Evgenij V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 5 |
| Pages of publication | 987 - 1001 |
| a | 7.5702 ± 0.0005 Å |
| b | 5.8303 ± 0.0003 Å |
| c | 15.8912 ± 0.0011 Å |
| α | 90° |
| β | 96.846 ± 0.003° |
| γ | 90° |
| Cell volume | 696.38 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0709 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1199 |
| Weighted residual factors for all reflections included in the refinement | 0.141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272610 (current) | 2022-02-04 | cif/ Updating files of 7244175, 7244176, 7244177, 7244178, 7244179, 7244180, 7244181, 7244182 Original log message: Adding full bibliography for 7244175--7244182.cif. |
7244178.cif |
| 271979 | 2022-01-11 | cif/ Adding structures of 7244175, 7244176, 7244177, 7244178, 7244179, 7244180, 7244181, 7244182 via cif-deposit CGI script. |
7244178.cif |
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