Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7055867
Preview
| Coordinates | 7055867.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H38 N10 Ni2 O4 |
|---|---|
| Calculated formula | C38 H38 N10 Ni2 O4 |
| SMILES | [Ni]12(NC(=NC(=[NH]1)OC)OC)[n]1n([Ni]3(NC(=NC(=[NH]3)OC)OC)[n]3n2c(c2ccccc2)cc3c2ccccc2)c(cc1c1ccccc1)c1ccccc1 |
| Title of publication | Metal-mediated generation of triazapentadienate-terminated di- and trinuclear μ2-pyrazolate NiII species and control of their nuclearity |
| Authors of publication | Andrusenko, Elena V.; Kabin, Evgeniy V.; Novikov, Alexander S.; Bokach, Nadezhda A.; Starova, Galina L.; Kukushkin, Vadim Yu. |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 1 |
| Pages of publication | 316 |
| a | 11.83295 ± 0.00018 Å |
| b | 39.2516 ± 0.0005 Å |
| c | 16.362 ± 0.0003 Å |
| α | 90° |
| β | 99.3458 ± 0.0014° |
| γ | 90° |
| Cell volume | 7498.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203412 (current) | 2017-11-21 | cif/7 Fixing Z values and formulae accordingly. |
7055867.cif |
| 191715 | 2017-02-04 | cif/ Updating files of 7055865, 7055866, 7055867, 7055868, 7055869 Original log message: Adding full bibliography for 7055865--7055869.cif. |
7055867.cif |
| 188551 | 2016-11-18 | cif/ Adding structures of 7055865, 7055866, 7055867, 7055868, 7055869 via cif-deposit CGI script. |
7055867.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.