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Information card for entry 4125259
Preview
| Coordinates | 4125259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H68 F N5 O2 |
|---|---|
| Calculated formula | C46 H68 F N5 O2 |
| SMILES | O=C(Nc1ccc(cc1)C)Nc1ccc(cc1)C.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C(Nc1ccc(cc1)C)Nc1ccc(cc1)C.[F-] |
| Title of publication | Hydrogen-Bonded Homoleptic Fluoride-Diarylurea Complexes: Structure, Reactivity, and Coordinating Power. |
| Authors of publication | Pfeifer, Lukas; Engle, Keary M.; Pidgeon, George W.; Sparkes, Hazel A.; Thompson, Amber L.; Brown, John M.; Gouverneur, Véronique |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 40 |
| Pages of publication | 13314 |
| a | 23.8541 ± 0.0002 Å |
| b | 15.0254 ± 0.0002 Å |
| c | 25.4496 ± 0.0003 Å |
| α | 90° |
| β | 107.328 ± 0.0004° |
| γ | 90° |
| Cell volume | 8707.59 ± 0.17 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0964 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for all reflections | 0.129 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125259.cif |
| 187929 | 2016-11-06 | cif/ Updating files of 4125254, 4125255, 4125256, 4125257, 4125258, 4125259, 4125260, 4125261, 4125262, 4125263, 4125264, 4125265, 4125266, 4125267, 4125268, 4125269, 4125270, 4125271, 4125272, 4125273, 4125274, 4125275, 4125276, 4125277, 4125278 Original log message: Adding full bibliography for 4125254--4125278.cif. |
4125259.cif |
| 186908 | 2016-10-05 | cif/ Adding structures of 4125254, 4125255, 4125256, 4125257, 4125258, 4125259, 4125260, 4125261, 4125262, 4125263, 4125264, 4125265, 4125266, 4125267, 4125268, 4125269, 4125270, 4125271, 4125272, 4125273, 4125274, 4125275, 4125276, 4125277, 4125278 via cif-deposit CGI script. |
4125259.cif |
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Users of the data should acknowledge the original authors of the
structural data.