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Information card for entry 4326159
Preview
Coordinates | 4326159.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H42 Fe2 N12 O S4 |
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Calculated formula | C42 H37 Fe2 N12 O S4 |
SMILES | [Fe]123([n]4ccccc4C[N]3(Cc3[n]2cccc3)Cc2[n]1cccc2)(N=C=S)N=C=S.CCO |
Title of publication | Reversible and Irreversible Vapor-Induced Guest Molecule Exchange in Spin-Crossover Compounds |
Authors of publication | Rong-Jia Wei; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 8553 - 8564 |
a | 9.4637 ± 0.0005 Å |
b | 15.5046 ± 0.0006 Å |
c | 15.7993 ± 0.0008 Å |
α | 74.902 ± 0.004° |
β | 88.762 ± 0.004° |
γ | 76.232 ± 0.004° |
Cell volume | 2171.9 ± 0.19 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0727 |
Residual factor for significantly intense reflections | 0.0509 |
Weighted residual factors for significantly intense reflections | 0.1077 |
Weighted residual factors for all reflections included in the refinement | 0.122 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
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/4326159.html
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Users of the data should acknowledge the original authors of the
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