Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 3000439
Preview
| Coordinates | 3000439.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H30 N4 O5 S |
|---|---|
| Calculated formula | C22 H30 N4 O5 S |
| 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 | 8.3239 ± 0.0004 Å |
| b | 9.8354 ± 0.0005 Å |
| c | 14.1883 ± 0.0007 Å |
| α | 78.613 ± 0.002° |
| β | 80.88 ± 0.003° |
| γ | 87.127 ± 0.003° |
| Cell volume | 1124.11 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0534 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285949 (current) | 2023-09-01 | cif/ Updating files of 3000439 Original log message: Releasing structure 3000439 into public domain as published material. |
3000439.cif |
| 283759 | 2023-05-15 | cif/ Adding structures of 3000439 via cif-deposit CGI script. |
3000439.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.