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Information card for entry 4342680
Preview
| Coordinates | 4342680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H38 F12 Fe N5 O P2 |
|---|---|
| Calculated formula | C31 H38 F12 Fe N5 O P2 |
| SMILES | c1cccc2C[N]34Cc5cccc[n]5[Fe]54(OCC(C)C)([n]12)[N](CC3)(Cc1cccc[n]51)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Spin Crossover Behavior in a Series of Iron(III) Alkoxide Complexes. |
| Authors of publication | Ortega-Villar, Norma; Guerrero-Estrada, Areli Yesareth; Piñeiro-López, Lucía; Muñoz, M Carmen; Flores-Álamo, Marcos; Moreno-Esparza, Rafael; Real, José A; Ugalde-Saldívar, Víctor M |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 7 |
| Pages of publication | 3413 - 3421 |
| a | 18.2901 ± 0.0003 Å |
| b | 18.8688 ± 0.0004 Å |
| c | 19.7237 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6806.9 ± 0.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179529 (current) | 2016-03-24 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/26. |
4342680.cif |
| 138082 | 2015-06-05 | cif/ Updating files of 4342677, 4342678, 4342679, 4342680, 4342681, 4342682, 4342683, 4342684, 4342685, 4342686 Original log message: Adding full bibliography for 4342677--4342686.cif. |
4342680.cif |
| 134057 | 2015-03-19 | cif/ Adding structures of 4342680 via cif-deposit CGI script. |
4342680.cif |
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