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Information card for entry 2300120
Preview
Coordinates | 2300120.cif |
---|---|
Structure factors | 2300120.hkl |
Original IUCr paper | HTML |
Formula | C24 H22 Fe2 N12 S8 |
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Calculated formula | C24 H22 Fe2 N12 S8 |
SMILES | C(=N[Fe]12(N=C=S)([N]3CCSC=3C3=[N]1CCS3)[n]1ccc[n]3c1c1[n](ccc[n]21)[Fe]13(N=C=S)(N=C=S)[N]2CCSC=2C2=[N]1CCS2)=S |
Title of publication | Structural investigation of the photoinduced spin conversion in the dinuclear compound {[Fe(bt)(NCS)~2~]~2~(bpym)}: toward controlled multi-stepped molecular switches |
Authors of publication | Trzop, Elzbieta; Buron-Le Cointe, Marylise; Cailleau, Hervé; Toupet, Loïc; Molnar, Gabor; Bousseksou, Azzedine; Gaspar, Ana B.; Real, José Antonio; Collet, Eric |
Journal of publication | Journal of Applied Crystallography |
Year of publication | 2007 |
Journal volume | 40 |
Journal issue | 1 |
Pages of publication | 158 - 164 |
a | 8.446 ± 0.001 Å |
b | 9.123 ± 0.001 Å |
c | 11.779 ± 0.002 Å |
α | 72.26 ± 0.01° |
β | 80.94 ± 0.01° |
γ | 67.33 ± 0.01° |
Cell volume | 796.8 ± 0.2 Å3 |
Cell temperature | 23 ± 1 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0623 |
Residual factor for significantly intense reflections | 0.0365 |
Weighted residual factors for significantly intense reflections | 0.086 |
Weighted residual factors for all reflections included in the refinement | 0.0903 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2300120.html
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Users of the data should acknowledge the original authors of the
structural data.