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Information card for entry 2108734
Preview
| Coordinates | 2108734.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H26 N4 O S |
|---|---|
| Calculated formula | C23 H26 N4 O S |
| Title of publication | A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction |
| Authors of publication | Andrusenko, Iryna; Potticary, Jason; Hall, Simon R.; Gemmi, Mauro |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| a | 9.4051 ± 0.0009 Å |
| b | 10.4236 ± 0.0011 Å |
| c | 11.9619 ± 0.0008 Å |
| α | 96.686 ± 0.004° |
| β | 95.2878 ± 0.0027° |
| γ | 104.474 ± 0.003° |
| Cell volume | 1118.74 ± 0.18 Å3 |
| Ambient diffraction temperature | 300 K |
| Ambient diffracton pressure | 100 kPa |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Weighted residual factors for significantly intense reflections | 0.03019 |
| RFsqd | 0.03512 |
| Goodness-of-fit parameter for all reflections | 2.931 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5405 Å |
| Diffraction radiation type | Kα~1,2~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259230 (current) | 2020-11-24 | cif/ hkl/ Adding structures of 2108733, 2108734 via cif-deposit CGI script. |
2108734.cif |
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Users of the data should acknowledge the original authors of the
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