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Information card for entry 7244990
Preview
| Coordinates | 7244990.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H11 Cl2 N O4 |
|---|---|
| Calculated formula | C9 H11 Cl2 N O4 |
| SMILES | O.Clc1cc(C[C@H]([NH3+])C(=O)[O-])cc(Cl)c1O |
| 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 | 7.3436 ± 0.0002 Å |
| b | 7.4422 ± 0.0002 Å |
| c | 20.8254 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1138.16 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0186 |
| Residual factor for significantly intense reflections | 0.0181 |
| Weighted residual factors for significantly intense reflections | 0.0505 |
| Weighted residual factors for all reflections included in the refinement | 0.0508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7244990.cif |
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