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Information card for entry 4326156
Preview
Coordinates | 4326156.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H20 Cl2 Fe N6 S2 |
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Calculated formula | C21 H20 Cl2 Fe N6 S2 |
SMILES | [Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)(N=C=S)N=C=S.ClCCl |
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 | 17.0392 ± 0.0006 Å |
b | 35.14 ± 0.0014 Å |
c | 11.8609 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7101.8 ± 0.4 Å3 |
Cell temperature | 104 ± 2 K |
Ambient diffraction temperature | 104 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0966 |
Residual factor for significantly intense reflections | 0.0643 |
Weighted residual factors for significantly intense reflections | 0.1271 |
Weighted residual factors for all reflections included in the refinement | 0.1358 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
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/4326156.html
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