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Information card for entry 2312800
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| Coordinates | 2312800.cif |
|---|---|
| Structure factors | 2312800.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3CN3T |
|---|---|
| Formula | C15 H9 F3 N2 O |
| Calculated formula | C15 H9 F3 N2 O |
| Title of publication | Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides. |
| Authors of publication | Mandal, Koushik; Chopra, Deepak |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 2 |
| Pages of publication | 266 - 282 |
| a | 11.7628 ± 0.0004 Å |
| b | 12.5764 ± 0.0004 Å |
| c | 8.6239 ± 0.0003 Å |
| α | 90° |
| β | 93.019 ± 0.002° |
| γ | 90° |
| Cell volume | 1273.99 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0608 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299165 (current) | 2025-04-05 | cif/ Updating files of 2312792, 2312793, 2312794, 2312795, 2312796, 2312797, 2312798, 2312799, 2312800, 2312801 Original log message: Adding full bibliography for 2312792--2312801.cif. |
2312800.cif 2312800.hkl |
| 298597 | 2025-03-26 | cif/ hkl/ Adding structures of 2312792, 2312793, 2312794, 2312795, 2312796, 2312797, 2312798, 2312799, 2312800, 2312801 via cif-deposit CGI script. |
2312800.cif 2312800.hkl |
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Users of the data should acknowledge the original authors of the
structural data.