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Information card for entry 7222055
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| Coordinates | 7222055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Fluorophenyl)-2-(4-fluorophenylamino)acetonitrile |
|---|---|
| Formula | C14 H10 F2 N2 |
| Calculated formula | C14 H10 F2 N2 |
| SMILES | C(#N)C(c1ccc(cc1)F)Nc1ccc(cc1)F |
| Title of publication | Synthesis, spectroscopic characterization, X-ray analysis and theoretical studies on the spectral features (FT-IR, 1H-NMR), chemical reactivity, NBO analyses of 2-(4-fluorophenyl)-2-(4-fluorophenylamino) acetonitrile, and its docking into IDO enzyme |
| Authors of publication | Brahmachari, Goutam; Kumar, Abhishek; Srivastava, Ambrish Kumar; Misra, Neeraj; Gupta, Vivek; Gangwar, Shashi; Kant, Rajni |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 7.3859 ± 0.0003 Å |
| b | 13.247 ± 0.0006 Å |
| c | 24.4599 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2393.18 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0771 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.1459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
7222055.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222055.cif |
| 155495 | 2015-09-09 | cif/ Adding structures of 7222055 via cif-deposit CGI script. |
7222055.cif |
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Users of the data should acknowledge the original authors of the
structural data.