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Information card for entry 2108511
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| Coordinates | 2108511.cif |
|---|---|
| Structure factors | 2108511.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Metronidazole |
|---|---|
| Formula | C6 H9 N3 O3 |
| Calculated formula | C6 H9 N3 O3 |
| SMILES | n1(c(ncc1N(=O)=O)C)CCO |
| Title of publication | Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole |
| Authors of publication | Kalaiarasi, Chinnasamy; Christy, George; Gonnade, Rajesh G.; Hathwar, Venkatesha R.; Kumaradhas, Poomani |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 6.8785 ± 0.0001 Å |
| b | 8.6396 ± 0.0001 Å |
| c | 12.8573 ± 0.0002 Å |
| α | 90° |
| β | 94.351 ± 0.001° |
| γ | 90° |
| Cell volume | 761.875 ± 0.018 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220588 (current) | 2019-10-31 | cif/ hkl/ Adding structures of 2108511 via cif-deposit CGI script. |
2108511.cif 2108511.hkl |
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Users of the data should acknowledge the original authors of the
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