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Information card for entry 4000129
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Coordinates | 4000129.cif |
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Formula | C40 H30 Fe N12 S2 |
---|---|
Calculated formula | C40 H30 Fe N12 S2 |
SMILES | S=C=N[Fe]12(N=C=S)([n]3ccccc3c3[n]2nc(n3c2ccc(cc2)C)c2ccccn2)[n]2ccccc2c2[n]1nc(n2c1ccc(cc1)C)c1ccccn1 |
Title of publication | A Novel Bis(trans-thiocyanate)iron(II) Spin Transition Molecular Material with Bidentate Triaryltriazole Ligands and its Bis(cis-thiocyanate)iron(II) High-spin Isomer |
Authors of publication | Dunru Zhu; Yan Xu; Zhi Yu; Zijian Guo; Xiaozeng You; Hai Sang |
Journal of publication | Chemistry of Materials |
Year of publication | 2002 |
a | 9.12 ± 0.003 Å |
b | 9.2563 ± 0.0018 Å |
c | 11.576 ± 0.002 Å |
α | 76.256 ± 0.015° |
β | 76.405 ± 0.018° |
γ | 84.983 ± 0.019° |
Cell volume | 922.1 ± 0.4 Å3 |
Cell temperature | 293 ± 2 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 | 0.0741 |
Residual factor for significantly intense reflections | 0.0541 |
Weighted residual factors for significantly intense reflections | 0.1372 |
Weighted residual factors for all reflections included in the refinement | 0.1513 |
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 |
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