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Information card for entry 7040270
Preview
Coordinates | 7040270.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H21 F6 Fe N7 O6 S5 |
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Calculated formula | C20 H21 F6 Fe N7 O6 S5 |
SMILES | [Fe]12345[n]6c(scc6)C=[N]1CCN(CC[N]3=Cc1scc[n]21)CC[N]5=Cc1scc[n]41.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Thiazolylimines as novel ligand-systems for spin-crossover centred near room temperature. |
Authors of publication | Struch, N.; Wagner, N.; Schnakenburg, G.; Weisbarth, R.; Klos, S.; Beck, J.; Lützen, A |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 36 |
Pages of publication | 14023 - 14029 |
a | 19.6249 ± 0.0005 Å |
b | 10.165 ± 0.0003 Å |
c | 14.9187 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2976.09 ± 0.14 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 7 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0542 |
Residual factor for significantly intense reflections | 0.0518 |
Weighted residual factors for significantly intense reflections | 0.1393 |
Weighted residual factors for all reflections included in the refinement | 0.1436 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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