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Information card for entry 4003733
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Coordinates | 4003733.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 acetonitrile solvate |
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Formula | C37 H29 Fe N6 O4 S |
Calculated formula | C37 H29 Fe N6 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 | 12.3557 ± 0.0008 Å |
b | 12.409 ± 0.0008 Å |
c | 12.6301 ± 0.0009 Å |
α | 61.858 ± 0.007° |
β | 83.964 ± 0.005° |
γ | 70.253 ± 0.006° |
Cell volume | 1603.7 ± 0.2 Å3 |
Cell temperature | 280.13 ± 0.19 K |
Ambient diffraction temperature | 280.13 ± 0.19 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0824 |
Residual factor for significantly intense reflections | 0.0611 |
Weighted residual factors for significantly intense reflections | 0.1661 |
Weighted residual factors for all reflections included in the refinement | 0.1848 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4003733.html
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