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Information card for entry 4340622
Preview
| Coordinates | 4340622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51 H82 B2 F8 Fe N7 O3.5 |
|---|---|
| Calculated formula | C51 H81 B2 F8 Fe N7 O3.5 |
| SMILES | [Fe]12345[n]6c(c(OCCCCCCCC)ccc6C)C=[N]1CCN(CC[N]2=Cc1[n]3c(ccc1OCCCCCCCC)C)CC[N]4=Cc1[n]5c(ccc1OCCCCCCCC)C.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Spin Crossover Star-Shaped Metallomesogens of Iron(II). |
| Authors of publication | Seredyuk, Maksym; Muñoz, M Carmen; Ksenofontov, Vadim; Gütlich, Philipp; Galyametdinov, Yury; Real, Jose A. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 16 |
| Pages of publication | 8442 - 8454 |
| a | 16.6588 ± 0.0009 Å |
| b | 19.2825 ± 0.0013 Å |
| c | 20.092 ± 0.0008 Å |
| α | 65.247 ± 0.005° |
| β | 76.038 ± 0.004° |
| γ | 76.846 ± 0.005° |
| Cell volume | 5628.9 ± 0.6 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 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 | 0.2203 |
| Residual factor for significantly intense reflections | 0.1015 |
| Weighted residual factors for significantly intense reflections | 0.2355 |
| Weighted residual factors for all reflections included in the refinement | 0.3112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179509 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/06. |
4340622.cif |
| 153466 | 2015-08-16 | cif/4 Fixing some Z values and formulae |
4340622.cif |
| 122899 | 2014-09-06 | cif/ Updating files of 4340618, 4340619, 4340620, 4340621, 4340622, 4340623 Original log message: Adding full bibliography for 4340618--4340623.cif. |
4340622.cif |
| 121067 | 2014-08-02 | cif/ Adding structures of 4340622 via cif-deposit CGI script. |
4340622.cif |
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Users of the data should acknowledge the original authors of the
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