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Information card for entry 3000438
Preview
| Coordinates | 3000438.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | XRDa |
| Formula | C19 H22 N4 O4 S |
|---|---|
| Calculated formula | C19 H22 N4 O4 S |
| SMILES | s1c(cc2C(=[NH+]c3c(Nc12)cccc3)N1CC[NH+](C)CC1)C.[O-]C(=O)C(=O)[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 | 10.914 Å |
| b | 8.223 Å |
| c | 10.386 Å |
| α | 90° |
| β | 87.44° |
| γ | 90° |
| Cell volume | 931.17 Å3 |
| Cell temperature | 79 K |
| Ambient diffraction temperature | 79 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1371 |
| Residual factor for significantly intense reflections | 0.1097 |
| Weighted residual factors for significantly intense reflections | 0.2921 |
| Weighted residual factors for all reflections included in the refinement | 0.3026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| 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) |
3000438.cif |
| 285948 | 2023-09-01 | cif/ Updating files of 3000438 Original log message: Releasing structure 3000438 into public domain as published material. |
3000438.cif |
| 283758 | 2023-05-15 | cif/ Adding structures of 3000438 via cif-deposit CGI script. |
3000438.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.