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Information card for entry 7020458
Preview
Coordinates | 7020458.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H56 Cl2 Fe N10 Na O6 |
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Calculated formula | C56 H56 Cl2 Fe N10 Na O6 |
SMILES | [Fe]123[n]4c5=Nc6n1c(c1c6cccc1)N=c1[n]2c(c2c1cccc2)N=c1n3c(c2c1cccc2)=Nc4c1c5cccc1.Clc1c(Cl)cccc1.[Na]1234567[O]8CC[N]96CC[O]7CC[O]4CC[N]5(CC[O]1CC[O]3CC9)CC[O]2CC8 |
Title of publication | Ionic compound containing iron phthalocyanine (Fe(I)Pc)(-) anions and (C(70)(-))(2) dimers. Optical and magnetic properties of (Fe(I)Pc)(-) in the solid state. |
Authors of publication | Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2012 |
Journal volume | 41 |
Journal issue | 45 |
Pages of publication | 13841 - 13847 |
a | 12.5032 ± 0.0005 Å |
b | 12.5968 ± 0.0007 Å |
c | 19.1276 ± 0.0008 Å |
α | 80.989 ± 0.004° |
β | 72.451 ± 0.004° |
γ | 64.593 ± 0.005° |
Cell volume | 2593.3 ± 0.2 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 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 | 0.068 |
Residual factor for significantly intense reflections | 0.048 |
Weighted residual factors for significantly intense reflections | 0.0976 |
Weighted residual factors for all reflections included in the refinement | 0.1068 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 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/7020458.html
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Users of the data should acknowledge the original authors of the
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