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Information card for entry 7247923
Preview
| Coordinates | 7247923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H10 N3 O6 Tc |
|---|---|
| Calculated formula | C6 H10 N3 O6 Tc |
| SMILES | [Tc](=O)(=O)(=O)[O-].O=C([O-])[C@@H]([NH3+])Cc1[nH+]c[nH]c1 |
| Title of publication | What kind of interactions we may get moving from zwitter to “dritter” ions: C–O⋯Re(O4) and Re–O⋯Re(O4) anion⋯anion interactions make structural difference between l-histidinium perrhenate and pertechnetate |
| Authors of publication | Novikov, Anton P.; Safonov, Alexey V.; German, Konstantin E.; Grigoriev, Mikhail S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 1 |
| Pages of publication | 61 - 69 |
| a | 9.9684 ± 0.0011 Å |
| b | 10.4769 ± 0.0012 Å |
| c | 11.0045 ± 0.0012 Å |
| α | 89.147 ± 0.004° |
| β | 87.966 ± 0.004° |
| γ | 62.592 ± 0.004° |
| Cell volume | 1019.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1041 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.1584 |
| Weighted residual factors for all reflections included in the refinement | 0.1786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288580 (current) | 2024-01-01 | cif/ Adding structures of 7247923, 7247924 via cif-deposit CGI script. |
7247923.cif |
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Users of the data should acknowledge the original authors of the
structural data.