Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1571578
Preview
Coordinates | 1571578.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C156.5 H160.5 Fe3 O10 |
---|---|
Calculated formula | C152 H150 Fe3 O10 |
Title of publication | Mechanistic investigations of the Fe(ii) mediated synthesis of squaraines. |
Authors of publication | Liu, Yu; Coles, Nathan T.; Cajiao, Nathalia; Taylor, Laurence J.; Davies, E. Stephen; Barbour, Alistair; Morgan, Patrick J.; Butler, Kevin; Pointer-Gleadhill, Ben; Argent, Stephen P.; McMaster, Jonathan; Neidig, Michael L.; Robinson, David; Kays, Deborah L. |
Journal of publication | Chemical science |
Year of publication | 2024 |
Journal volume | 15 |
Journal issue | 25 |
Pages of publication | 9599 - 9611 |
a | 13.2353 ± 0.0003 Å |
b | 13.8441 ± 0.0005 Å |
c | 36.1863 ± 0.0007 Å |
α | 79.731 ± 0.002° |
β | 83.226 ± 0.002° |
γ | 72.453 ± 0.003° |
Cell volume | 6206.1 ± 0.3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1464 |
Residual factor for significantly intense reflections | 0.1085 |
Weighted residual factors for significantly intense reflections | 0.2951 |
Weighted residual factors for all reflections included in the refinement | 0.3229 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1571578.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.