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Information card for entry 7118475
Preview
Coordinates | 7118475.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H16 Fe N10 S2 |
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Calculated formula | C13 H16 Fe N10 S2 |
SMILES | Cn1cc2C=[N]3CCC[N]4=Cc5cn(C)n[n]5[Fe]34([n]2n1)(N=C=S)N=C=S |
Title of publication | A polymorphism-dependent T1/2 shift of 100 K in a hysteretic spin-crossover complex related to differences in intermolecular weak CH⋯X hydrogen bonds (X = S vs. S and N) |
Authors of publication | Hagiwara, Hiroaki; Okada, Shohei |
Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
Year of publication | 2016 |
Journal volume | 52 |
Journal issue | 4 |
Pages of publication | 815 - 818 |
a | 8.1325 ± 0.0005 Å |
b | 8.9739 ± 0.0006 Å |
c | 26.23 ± 0.002 Å |
α | 90° |
β | 93.858 ± 0.002° |
γ | 90° |
Cell volume | 1909.9 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0562 |
Residual factor for significantly intense reflections | 0.0499 |
Weighted residual factors for significantly intense reflections | 0.1247 |
Weighted residual factors for all reflections included in the refinement | 0.1314 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Duplicate of | 7118182 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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