Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7230003
Preview
| Coordinates | 7230003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H54 Cl2 N18 Ni O18 |
|---|---|
| Calculated formula | C42 H54 Cl2 N18 Ni O18 |
| SMILES | [Ni]123([n]4c5c6[n]1cccc6C16C(c5ccc4)(NC(=O)N1)NC(=O)N6)([n]1c4c5[n]2cccc5C25C(c4ccc1)(NC(=O)N2)NC(=O)N5)[n]1c2c4[n]3cccc4C34C(c2ccc1)(NC(=O)N3)NC(=O)N4.[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Water mediated proton conductance in a hydrogen-bonded Ni(ii)-bipyridine-glycoluril chloride self-assembled framework |
| Authors of publication | Tayade, Sakharam B.; Bhat, Satish S.; Illathvalappil, Rajith; Dhavale, Vishal M.; Kawade, Vitthal A.; Kumbhar, Avinash S.; Kurungot, Sreekumar; Näther, Christian |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 8 |
| Pages of publication | 1094 |
| a | 20.9377 ± 0.0011 Å |
| b | 12.3747 ± 0.0006 Å |
| c | 40.8557 ± 0.0019 Å |
| α | 90° |
| β | 100.209 ± 0.006° |
| γ | 90° |
| Cell volume | 10418 ± 0.9 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0571 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230003.cif |
| 228935 | 2019-11-17 | cif/ Updating files of 7230003 Original log message: Adding full bibliography for 7230003.cif. |
7230003.cif |
| 205424 | 2018-01-20 | cif/ Adding structures of 7230003 via cif-deposit CGI script. |
7230003.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.