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Information card for entry 2104399
Preview
Coordinates | 2104399.cif |
---|---|
Original IUCr paper | HTML |
Formula | C24 H18 Cl4 F6 Fe N4 O2 P |
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Calculated formula | C24 H18 Cl4 F6 Fe N4 O2 P |
SMILES | [P](F)(F)(F)(F)(F)[F-].[Fe]1234(Oc5c(Cl)c(Cl)c(Cl)c(Cl)c5O1)[n]1c(C[N]2(Cc2[n]4cccc2)Cc2[n]3cccc2)cccc1 |
Title of publication | Polymorphism in the spin-crossover ferric complexes [(TPA)Fe^III^(TCC)]PF~6~ |
Authors of publication | Collet, Eric; Boillot, Marie-Laure; Hebert, Johan; Moisan, Nicolas; Servol, Marina; Lorenc, Maciej; Toupet, Loïc; Buron-Le Cointe, Marylise; Tissot, Antoine; Sainton, Joelle |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 4 |
Pages of publication | 474 - 480 |
a | 8.6788 ± 0.0006 Å |
b | 37.001 ± 0.002 Å |
c | 9.2881 ± 0.0005 Å |
α | 90° |
β | 91.255 ± 0.002° |
γ | 90° |
Cell volume | 2981.9 ± 0.3 Å3 |
Cell temperature | 400 ± 1 K |
Ambient diffraction temperature | 400 ± 2 K |
Number of distinct elements | 8 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for all reflections | 0.1882 |
Residual factor for significantly intense reflections | 0.0463 |
Weighted residual factors for significantly intense reflections | 0.0998 |
Weighted residual factors for all reflections included in the refinement | 0.1236 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.712 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2104399.html
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