Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7224568
Preview
| Coordinates | 7224568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N-methyl iminium glycoluril triflate salt |
|---|---|
| Chemical name | aza-glycoluril |
| Formula | C10 H18 F3 N5 O4 S |
| Calculated formula | C10 H18 F3 N5 O4 S |
| SMILES | CN1[C@H]2N(C)C(=[NH+]C)N(C)[C@H]2N(C)C1=O.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Enhanced anion binding by heteroatom replacement in bambusurils. |
| Authors of publication | Solel, Ephrath; Singh, Mandeep; Reany, Ofer; Keinan, Ehud |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 19 |
| Pages of publication | 13180 - 13185 |
| a | 6.563 ± 0.0001 Å |
| b | 14.3405 ± 0.0003 Å |
| c | 15.7391 ± 0.0004 Å |
| α | 90° |
| β | 94.225 ± 0.001° |
| γ | 90° |
| Cell volume | 1477.29 ± 0.05 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0307 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections included in the refinement | 0.0756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7224568.cif |
| 183796 | 2016-06-18 | cif/ Updating files of 7224567, 7224568 Original log message: Adding full bibliography for 7224567--7224568.cif. |
7224568.cif |
| 178072 | 2016-03-10 | cif/ Adding structures of 7224567, 7224568 via cif-deposit CGI script. |
7224568.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.