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Information card for entry 1571211
Preview
| Coordinates | 1571211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one |
|---|---|
| Chemical name | penciclovir |
| Formula | C10 H15 N5 O3 |
| Calculated formula | C10 H15 N5 O3 |
| Title of publication | Shape memory and self-healing in a molecular crystal with inverse temperature symmetry breaking. |
| Authors of publication | Meng, Jiantao; Su, Yuan; Zhu, Hang; Cai, Ting |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 15 |
| Pages of publication | 5738 - 5745 |
| a | 9.093 ± 0.004 Å |
| b | 10.918 ± 0.004 Å |
| c | 11.805 ± 0.004 Å |
| α | 87.335 ± 0.012° |
| β | 80.598 ± 0.013° |
| γ | 86.279 ± 0.015° |
| Cell volume | 1153 ± 0.8 Å3 |
| Cell temperature | 400 K |
| Ambient diffraction temperature | 400 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 | 0.1243 |
| Residual factor for significantly intense reflections | 0.0729 |
| Weighted residual factors for significantly intense reflections | 0.1664 |
| Weighted residual factors for all reflections included in the refinement | 0.1971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291583 (current) | 2024-05-05 | cif/ Updating files of 1571210, 1571211 Original log message: Adding full bibliography for 1571210--1571211.cif. |
1571211.cif |
| 290416 | 2024-03-09 | cif/ Adding structures of 1571210, 1571211 via cif-deposit CGI script. |
1571211.cif |
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Users of the data should acknowledge the original authors of the
structural data.