Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7122044
Preview
| Coordinates | 7122044.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Miconazole hemi-(hydrogen peroxide) solvate |
|---|---|
| Chemical name | 1-?[2-?(2,?4-?dichlorophenyl)?-?2-?[(2,?4-?dichlorophenyl)?methoxy]?ethyl]?-1H-?Imidazole hemi-(hydrogen peroxide) solvate |
| Formula | C36 H30 Cl8 N4 O4 |
| Calculated formula | C36 H30 Cl8 N4 O4 |
| Title of publication | Pharmaceutical solvate formation for the incorporation of the antimicrobial agent hydrogen peroxide. |
| Authors of publication | Kersten, Kortney M.; Breen, Meghan E.; Mapp, Anna K.; Matzger, Adam J. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 67 |
| Pages of publication | 9286 - 9289 |
| a | 7.94286 ± 0.00015 Å |
| b | 14.5267 ± 0.0003 Å |
| c | 16.8597 ± 0.0004 Å |
| α | 75.958 ± 0.0018° |
| β | 85.8331 ± 0.0017° |
| γ | 87.3903 ± 0.0016° |
| Cell volume | 1881.43 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1805 |
| Weighted residual factors for all reflections included in the refinement | 0.1814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7122044.cif |
| 228570 | 2019-11-17 | cif/ Updating files of 7122044 Original log message: Adding full bibliography for 7122044.cif. |
7122044.cif |
| 209263 | 2018-07-26 | cif/ Adding structures of 7122044 via cif-deposit CGI script. |
7122044.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.