Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4324758
Preview
| Coordinates | 4324758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 09003m |
|---|---|
| Formula | C25 H51 F3 Fe N12 O3 S |
| Calculated formula | C25 H51 F3 Fe N12 O3 S |
| SMILES | [Fe]123([N](CC[N]1=C(N(C)C)N(C)C)(CC[N]2=C(N(C)C)N(C)C)CC[N]3=C(N(C)C)N(C)C)C#N.CC#N.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Characterization of a Tricationic trigonal Bipyramidal Iron(IV) Cyanide Complex, with a Very High Reduction Potential, and Its Iron(II) and Iron(III) Congeners |
| Authors of publication | Jason England; Erik R. Farquhar; Yisong Guo; Matthew A. Cranswick; Kallol Ray; Eckard Münck; Lawrence Que |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 2885 - 2896 |
| a | 11.031 ± 0.002 Å |
| b | 12.5778 ± 0.0016 Å |
| c | 12.811 ± 0.002 Å |
| α | 87.293 ± 0.011° |
| β | 86.561 ± 0.011° |
| γ | 87.038 ± 0.019° |
| Cell volume | 1770.2 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179350 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/47. |
4324758.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324758.cif |
| 43209 | 2012-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4324758 via cif-deposit CGI script. |
4324758.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.