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Information card for entry 7244989
Preview
| Coordinates | 7244989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H13 Br2 N O5 |
|---|---|
| Calculated formula | C9 H13 Br2 N O5 |
| SMILES | Brc1c(c(Br)cc(C[C@H]([NH3+])C(=O)[O-])c1)O.O.O |
| Title of publication | Hydrogen- and halogen bond synergy in the self-assembly of 3,5-dihalo-tyrosines: structural and theoretical insights |
| Authors of publication | Sori, Lorenzo; Pizzi, Andrea; Demitri, Nicola; Terraneo, Giancarlo; Frontera, Antonio; Metrangolo, Pierangelo |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 5.692 ± 0.001 Å |
| b | 10.588 ± 0.002 Å |
| c | 10.925 ± 0.002 Å |
| α | 90° |
| β | 93.14 ± 0.03° |
| γ | 90° |
| Cell volume | 657.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0446 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275660 (current) | 2022-05-27 | cif/ Adding structures of 7244989, 7244990 via cif-deposit CGI script. |
7244989.cif |
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