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Information card for entry 7223290
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| Coordinates | 7223290.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-(2,5-difluorophenyl)benzamide |
|---|---|
| Formula | C13 H9 F2 N O |
| Calculated formula | C13 H9 F2 N O |
| SMILES | Fc1c(NC(=O)c2ccccc2)cc(F)cc1 |
| Title of publication | Crystal structure landscape of conformationally flexible organo-fluorine compounds |
| Authors of publication | Mondal, Pradip Kumar; Chopra, Deepak |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 1 |
| Pages of publication | 48 |
| a | 24.3084 ± 0.001 Å |
| b | 5.0243 ± 0.0002 Å |
| c | 8.4598 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1033.22 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0263 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0615 |
| Weighted residual factors for all reflections included in the refinement | 0.062 |
| 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 |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7223290.cif |
| 175974 | 2016-02-05 | cif/ Updating files of 7223280, 7223281, 7223282, 7223283, 7223284, 7223285, 7223286, 7223287, 7223288, 7223289, 7223290, 7223291, 7223292, 7223293, 7223294 Original log message: Adding full bibliography for 7223280--7223294.cif. |
7223290.cif |
| 170378 | 2015-11-18 | cif/ Adding structures of 7223280, 7223281, 7223282, 7223283, 7223284, 7223285, 7223286, 7223287, 7223288, 7223289, 7223290, 7223291, 7223292, 7223293, 7223294 via cif-deposit CGI script. |
7223290.cif |
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Users of the data should acknowledge the original authors of the
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