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Information card for entry 7220336
Preview
| Coordinates | 7220336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H21 Fe N5 O2 S2 |
|---|---|
| Calculated formula | C17 H21 Fe N5 O2 S2 |
| SMILES | C(=N[Fe]1234([n]5c6cccc5C(C)=[N]4CC[O]2CC[O]1CC[N]3=C6C)N=C=S)=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 | 7.054 ± 0.0002 Å |
| b | 11.7587 ± 0.0006 Å |
| c | 12.42 ± 0.0006 Å |
| α | 90° |
| β | 102.097 ± 0.003° |
| γ | 90° |
| Cell volume | 1007.31 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71069 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. |
7220336.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. |
7220336.cif |
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Users of the data should acknowledge the original authors of the
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