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Information card for entry 1566397
Preview
Coordinates | 1566397.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H34 F12 Fe N14 P2 S4 |
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Calculated formula | C42 H34 F12 Fe N14 P2 S4 |
SMILES | [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].n1ccccc1SSc1ncccc1.[Fe]1234([n]5c(cc[nH]5)c5cccc(c6[n]3[nH]cc6)[n]15)[n]1c(cc[nH]1)c1cccc(c3[n]4[nH]cc3)[n]21.n1ccccc1SSc1ncccc1 |
Title of publication | Co-crystallisation as a Modular Approach to the Discovery of Spin-Crossover Materials |
Authors of publication | Birchall, Lee; Truccolo, Giada; Jackson, Lewis; Shepherd, Helena Jane |
Journal of publication | Chemical Science |
Year of publication | 2022 |
a | 14.8052 ± 0.0007 Å |
b | 14.8052 ± 0.0007 Å |
c | 19.695 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 3738.7 ± 0.5 Å3 |
Cell temperature | 80.1 ± 0.7 K |
Ambient diffraction temperature | 80.1 ± 0.7 K |
Number of distinct elements | 7 |
Space group number | 154 |
Hermann-Mauguin space group symbol | P 32 2 1 |
Hall space group symbol | P 32 2" |
Residual factor for all reflections | 0.0763 |
Residual factor for significantly intense reflections | 0.0609 |
Weighted residual factors for significantly intense reflections | 0.1481 |
Weighted residual factors for all reflections included in the refinement | 0.1571 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1566397.html
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