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Information card for entry 4003823
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Coordinates | 4003823.cif |
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Original paper (by DOI) | HTML |
Chemical name | bis(4-methoxy-2-(((quinolin-8-yl)imino)methyl)phenolato)-iron(iii) thiocyanate (2,4,5-tetrafluoro-1,3,5-triiodobenzene) |
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Formula | C41 H26 F3 Fe I3 N5 O4 S |
Calculated formula | C41 H26 F3 Fe I3 N5 O4 S |
Title of publication | Three-Way Switchable Single-Crystal-to-Single-Crystal Solvatomorphic Spin Crossover in a Molecular Cocrystal |
Authors of publication | Zuluaga, Andrés Reyes; Brock, Aidan J.; Pfrunder, Michael C.; Phonsri, Wasinee; Murray, Keith S.; Harding, Phimphaka; Micallef, Aaron S.; Mullen, Kathleen M.; Clegg, Jack K.; Harding, David J.; McMurtrie, John C. |
Journal of publication | Chemistry of Materials |
Year of publication | 2020 |
a | 11.8305 ± 0.0002 Å |
b | 12.3683 ± 0.0003 Å |
c | 13.9991 ± 0.0003 Å |
α | 82.858 ± 0.002° |
β | 77.321 ± 0.002° |
γ | 89.276 ± 0.002° |
Cell volume | 1982.71 ± 0.07 Å3 |
Cell temperature | 210.04 ± 0.11 K |
Ambient diffraction temperature | 210.04 ± 0.11 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 | 0.0574 |
Residual factor for significantly intense reflections | 0.0409 |
Weighted residual factors for significantly intense reflections | 0.1048 |
Weighted residual factors for all reflections included in the refinement | 0.1135 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4003823.html
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