Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1517172
Preview
| Coordinates | 1517172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H18 Cl5 Fe Ga N4 O3 |
|---|---|
| Calculated formula | C14 H18 Cl5 Fe Ga N4 O3 |
| SMILES | [Ga](Cl)([Fe](C#[O])(C#[O])(=C1N(C=CN1C)C)(=C1N(C=CN1C)C)C#[O])(Cl)Cl.ClCCl |
| Title of publication | Gauging metal Lewis basicity of zerovalent iron complexes via metal-only Lewis pairs |
| Authors of publication | Braunschweig, Holger; Dewhurst, Rian D.; Hupp, Florian; Kaufmann, Christina; Phukan, Ashwini K.; Schneider, Christoph; Ye, Qing |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 4099 |
| a | 8.6242 ± 0.0005 Å |
| b | 14.4623 ± 0.0008 Å |
| c | 17.4482 ± 0.001 Å |
| α | 90° |
| β | 98.852 ± 0.002° |
| γ | 90° |
| Cell volume | 2150.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0332 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0577 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517172.cif |
| 123377 | 2014-09-08 | cif/ Updating files of 1517166, 1517167, 1517168, 1517169, 1517170, 1517171, 1517172, 1517173, 1517174, 1517175 Original log message: Adding full bibliography for 1517166--1517175.cif. |
1517172.cif |
| 120471 | 2014-07-16 | cif/ Adding structures of 1517166, 1517167, 1517168, 1517169, 1517170, 1517171, 1517172, 1517173, 1517174, 1517175 via cif-deposit CGI script. |
1517172.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.