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Information card for entry 1545641
Preview
Coordinates | 1545641.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H26 F3 Fe I2 N4 O6 S |
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Calculated formula | C36 H26 F3 Fe I2 N4 O6 S |
SMILES | Ic1cc2C=[N]3[Fe]45(Oc6c(cc(I)cc6)C=[N]5c5cccc6c5[n]4ccc6)(Oc2cc1)[n]1c2c3cccc2ccc1.S(=O)(=O)([O-])C(F)(F)F.O=C(C)C |
Title of publication | Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis |
Authors of publication | Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J. |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
Journal volume | 8 |
Journal issue | 5 |
Pages of publication | 3949 |
a | 10.3585 ± 0.0006 Å |
b | 12.9759 ± 0.0006 Å |
c | 14.1074 ± 0.0003 Å |
α | 78.558 ± 0.006° |
β | 76.606 ± 0.006° |
γ | 86.265 ± 0.004° |
Cell volume | 1807.59 ± 0.15 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1158 |
Residual factor for significantly intense reflections | 0.092 |
Weighted residual factors for significantly intense reflections | 0.2474 |
Weighted residual factors for all reflections included in the refinement | 0.3028 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1545641.html
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