Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4003729
Preview
| Coordinates | 4003729.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 | 12.3396 ± 0.0006 Å |
| b | 12.3455 ± 0.0007 Å |
| c | 12.5794 ± 0.0007 Å |
| α | 61.758 ± 0.006° |
| β | 83.839 ± 0.004° |
| γ | 70.09 ± 0.004° |
| Cell volume | 1583.94 ± 0.18 Å3 |
| Cell temperature | 200.12 ± 0.18 K |
| Ambient diffraction temperature | 200.12 ± 0.18 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 | 0.0759 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1645 |
| Weighted residual factors for all reflections included in the refinement | 0.1802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259218 (current) | 2020-11-22 | cif/ Adding structures of 4003728, 4003729, 4003730, 4003731, 4003732, 4003733, 4003734, 4003735, 4003736, 4003737, 4003738, 4003739, 4003740, 4003741, 4003742, 4003743, 4003744, 4003745, 4003746, 4003747, 4003748, 4003749, 4003750, 4003751, 4003752, 4003753, 4003754, 4003755, 4003756, 4003757, 4003758, 4003759, 4003760, 4003761, 4003762, 4003763, 4003764 via cif-deposit CGI script. |
4003729.cif |
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.