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Information card for entry 4519400
Preview
| Coordinates | 4519400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H39 N O14 |
|---|---|
| Calculated formula | C23 H39 N O14 |
| Title of publication | Insights Into the Properties of Amygdalin Solvatomorphs: X-ray Structures, Intermolecular Interactions, and Transformations. |
| Authors of publication | Zhang, Tingting; Yang, Shiying; Zhang, Baoxi; Yang, Dezhi; Lu, Yang; Du, Guanhua |
| Journal of publication | ACS omega |
| Year of publication | 2022 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 8906 - 8918 |
| a | 9.5087 ± 0.0001 Å |
| b | 7.8793 ± 0.0001 Å |
| c | 18.5965 ± 0.0002 Å |
| α | 90° |
| β | 91.407 ± 0.001° |
| γ | 90° |
| Cell volume | 1392.87 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274257 (current) | 2022-04-03 | cif/ Adding structures of 4519400 via cif-deposit CGI script. |
4519400.cif |
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Users of the data should acknowledge the original authors of the
structural data.