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Information card for entry 2108587
Preview
| Coordinates | 2108587.cif |
|---|---|
| Structure factors | 2108587.hkl |
| Original paper (by DOI) | HTML |
| Formula | C9 H9 N O4 |
|---|---|
| Calculated formula | C9 H9 N O4 |
| SMILES | O1[C@]2([C@H]3C(=O)NC(=O)[C@H]3[C@@H]1C=C2)CO.O=C1NC(=O)[C@@H]2[C@@H]3O[C@@](C=C3)([C@H]12)CO |
| Title of publication | Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals |
| Authors of publication | Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| a | 11.6065 ± 0.0004 Å |
| b | 7.3059 ± 0.0003 Å |
| c | 20.0511 ± 0.0008 Å |
| α | 90° |
| β | 99.977 ± 0.004° |
| γ | 90° |
| Cell volume | 1674.54 ± 0.11 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.2423 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.869 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279947 (current) | 2022-12-20 | /cif/2: Fixing some Z values and formulae |
2108587.cif 2108587.hkl |
| 249318 | 2020-03-12 | cif/ hkl/ Adding structures of 2108584, 2108585, 2108586, 2108587 via cif-deposit CGI script. |
2108587.cif 2108587.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.