Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4003727
Preview
Coordinates | 4003727.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | bis(4-methoxy-2-(((quinolin-8-yl)imino)methyl)phenolato)-iron(iii) thiocyanate acetonitrile solvate |
---|---|
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 | 11.742 ± 0.004 Å |
b | 12.726 ± 0.006 Å |
c | 13.244 ± 0.008 Å |
α | 61.97 ± 0.06° |
β | 83.7 ± 0.05° |
γ | 70.4 ± 0.04° |
Cell volume | 1642.9 ± 1.7 Å3 |
Cell temperature | 340 ± 0.1 K |
Ambient diffraction temperature | 340.15 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 | 0.3859 |
Residual factor for significantly intense reflections | 0.1346 |
Weighted residual factors for significantly intense reflections | 0.2872 |
Weighted residual factors for all reflections included in the refinement | 0.4305 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
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/4003727.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.