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Information card for entry 7244513
Preview
| Coordinates | 7244513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 N3 O5 |
|---|---|
| Calculated formula | C15 H11 N3 O5 |
| SMILES | O=c1[nH]cc(N(=O)=O)cc1N(=O)=O.c1cccc2ccccc12 |
| Title of publication | Control of supramolecular chirality in co-crystals of achiral molecules via stacking interactions and hydrogen bonding |
| Authors of publication | Fedyanin, Ivan V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 7.1368 ± 0.0003 Å |
| b | 7.753 ± 0.0003 Å |
| c | 12.3724 ± 0.0005 Å |
| α | 90° |
| β | 99.282 ± 0.002° |
| γ | 90° |
| Cell volume | 675.62 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273148 (current) | 2022-02-25 | cif/ Adding structures of 7244513, 7244514, 7244515, 7244516, 7244517, 7244518, 7244519 via cif-deposit CGI script. |
7244513.cif |
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Users of the data should acknowledge the original authors of the
structural data.