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Information card for entry 7247128
Preview
| Coordinates | 7247128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H15 N3 O6 |
|---|---|
| Calculated formula | C15 H15 N3 O6 |
| Title of publication | Polymorphism in cocrystals of metronidazole benzoate |
| Authors of publication | Saraiva Costa, Wendell; Santiago de Oliveira, Yara; Ayala, Alejandro Pedro |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 33 |
| Pages of publication | 4716 - 4728 |
| a | 7.2928 ± 0.0005 Å |
| b | 17.0257 ± 0.0009 Å |
| c | 25.6078 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3179.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 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 | 0.1387 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.1771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286105 (current) | 2023-09-05 | cif/ Updating files of 7247127, 7247128 Original log message: Adding full bibliography for 7247127--7247128.cif. |
7247128.cif |
| 285429 | 2023-08-03 | cif/ Adding structures of 7247127, 7247128 via cif-deposit CGI script. |
7247128.cif |
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Users of the data should acknowledge the original authors of the
structural data.