Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4125270
Preview
| Coordinates | 4125270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H50 Cl2 F N7 O3 |
|---|---|
| Calculated formula | C44 H50 Cl2 F N7 O3 |
| SMILES | N(c1ccccc1)C(=O)Nc1ccccc1.O=C(Nc1ccccc1)Nc1ccccc1.O=C(Nc1ccccc1)Nc1ccccc1.[N+](C)(C)(C)C.C(Cl)Cl.[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 | 22.8897 ± 0.0002 Å |
| b | 15.1701 ± 0.0001 Å |
| c | 24.7223 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8584.55 ± 0.12 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for all reflections | 0.1536 |
| Weighted residual factors for significantly intense reflections | 0.1457 |
| Weighted residual factors for all reflections included in the refinement | 0.1528 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9797 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187929 (current) | 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. |
4125270.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. |
4125270.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.