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Information card for entry 3000442
Preview
| Coordinates | 3000442.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | XRDa |
| Formula | C13 H26 N2 O9 |
|---|---|
| Calculated formula | C13 H26 N2 O9 |
| SMILES | O=C(CCC(=O)O)[O-].OC(=O)CCC(=O)[O-].[NH+]1(CC[NH2+]CC1)C.O |
| Title of publication | Structure Elucidation of Olanzapine Molecular Salts by Combining Mechanochemistry and Micro-Electron Diffraction |
| Authors of publication | Gogoi, Diptajyoti; Sasaki, Toshiyuki; Nakane, Takanori; Kawamoto, Akihiro; Hojo, Hironobu; Kurisu, Genji; Thakuria, Ranjit |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2023 |
| Journal volume | 23 |
| Pages of publication | 5821 - 5826 |
| a | 6.605 Å |
| b | 8.935 Å |
| c | 15.061 Å |
| α | 104.04° |
| β | 97.6° |
| γ | 97.5° |
| Cell volume | 842.398 Å3 |
| Cell temperature | 79 K |
| Ambient diffraction temperature | 79 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2214 |
| Residual factor for significantly intense reflections | 0.1475 |
| Weighted residual factors for significantly intense reflections | 0.4024 |
| Weighted residual factors for all reflections included in the refinement | 0.42 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.195 |
| Diffraction radiation wavelength | 0.02508 Å |
| Diffraction radiation type | electrons |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299470 (current) | 2025-05-01 | Adding XRDa links to published structures. cif/ (saulius@pterodaktilis) |
3000442.cif |
| 285952 | 2023-09-01 | cif/ Updating files of 3000442 Original log message: Releasing structure 3000442 into public domain as published material. |
3000442.cif |
| 283762 | 2023-05-15 | cif/ Adding structures of 3000442 via cif-deposit CGI script. |
3000442.cif |
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Users of the data should acknowledge the original authors of the
structural data.