Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7220339
Preview
| Coordinates | 7220339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H23 Fe N7 S2 |
|---|---|
| Calculated formula | C17 H23 Fe N7 S2 |
| SMILES | [Fe]1234(N=C=S)([NH]5CC[NH]1CC[N]2=C(c1[n]4c(C(=[N]3CC5)C)ccc1)C)N=C=S |
| Title of publication | Towards synergy between spin-crossover and metal‒ligand bond break in molecular crystals: structural investigations of eight seven-coordinated Fe(ii) macrocyclic complexes |
| Authors of publication | Wang, Hongfeng; Grosjean, Arnaud; Sinito, Chiara; Kaiba, Abdellah; Baldé, Chérif; Desplanches, Cédric; Létard, Jean-François; Guionneau, Philippe |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 22 |
| Pages of publication | 4075 |
| a | 10.0292 ± 0.0001 Å |
| b | 12.6468 ± 0.0001 Å |
| c | 16.6405 ± 0.0002 Å |
| α | 76.624 ± 0.001° |
| β | 79.849 ± 0.001° |
| γ | 88.912 ± 0.001° |
| Cell volume | 2020.72 ± 0.04 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0794 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 138517 (current) | 2015-06-07 | cif/ Updating files of 7220335, 7220336, 7220337, 7220338, 7220339, 7220340, 7220341, 7220342, 7220343, 7220344, 7220345, 7220346, 7220347, 7220348, 7220349, 7220350 Original log message: Adding full bibliography for 7220335--7220350.cif. |
7220339.cif |
| 135835 | 2015-05-09 | cif/ Adding structures of 7220335, 7220336, 7220337, 7220338, 7220339, 7220340, 7220341, 7220342, 7220343, 7220344, 7220345, 7220346, 7220347, 7220348, 7220349, 7220350 via cif-deposit CGI script. |
7220339.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.