Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082950
Preview
| Coordinates | 4082950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(2-py)2BMe2)Ni(acac] |
|---|---|
| Formula | C17 H21 B N2 Ni O2 |
| Calculated formula | C17 H21 B N2 Ni O2 |
| SMILES | [Ni]12(OC(=CC(=[O]1)C)C)[n]1ccccc1[B](c1[n]2cccc1)(C)C |
| Title of publication | Synthesis and Characterization of Dimethylbis(2-pyridyl)borate Nickel(II) Complexes: Unimolecular Square-Planar to Square-Planar Rotation around Nickel(II). |
| Authors of publication | Celaje, Jeff A.; Pennington-Boggio, Megan K; Flaig, Robinson W.; Richmond, Michael G.; Williams, Travis J. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 8 |
| Pages of publication | 2019 - 2026 |
| a | 7.3097 ± 0.0003 Å |
| b | 8.1424 ± 0.0004 Å |
| c | 14.9208 ± 0.0007 Å |
| α | 96.414 ± 0.001° |
| β | 92.566 ± 0.001° |
| γ | 109.823 ± 0.001° |
| Cell volume | 826.96 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0222 |
| Residual factor for significantly intense reflections | 0.0215 |
| Weighted residual factors for significantly intense reflections | 0.0599 |
| Weighted residual factors for all reflections included in the refinement | 0.0604 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178718 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/29. |
4082950.cif |
| 115881 | 2014-06-05 | cif/ Updating files of 4082950, 4082951 Original log message: Adding full bibliography for 4082950--4082951.cif. |
4082950.cif |
| 112789 | 2014-05-04 | cif/ Updating files of 4082950, 4082951 Original log message: Adding full bibliography for 4082950--4082951.cif. |
4082950.cif |
| 109174 | 2014-04-09 | cif/ Adding structures of 4082950 via cif-deposit CGI script. |
4082950.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.