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Information card for entry 1566392
Preview
Coordinates | 1566392.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H34 F12 Fe N14 P2 |
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Calculated formula | C42 H34 F12 Fe N14 P2 |
SMILES | c1cc2c3cccc4[n]3[Fe]35([n]2[nH]1)([n]1c(cc[nH]1)c1[n]3c(ccc1)c1[n]5[nH]cc1)[n]1c4cc[nH]1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].n1ccc(c2ccncc2)cc1.c1cc(ccn1)c1ccncc1 |
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 | 14.9529 ± 0.0003 Å |
b | 14.8247 ± 0.0003 Å |
c | 21.0093 ± 0.0003 Å |
α | 90° |
β | 95.4899 ± 0.0017° |
γ | 90° |
Cell volume | 4635.82 ± 0.15 Å3 |
Cell temperature | 298 ± 0.13 K |
Ambient diffraction temperature | 298 ± 0.13 K |
Number of distinct elements | 6 |
Space group number | 12 |
Hermann-Mauguin space group symbol | C 1 2/m 1 |
Hall space group symbol | -C 2y |
Residual factor for all reflections | 0.0686 |
Residual factor for significantly intense reflections | 0.0623 |
Weighted residual factors for significantly intense reflections | 0.1888 |
Weighted residual factors for all reflections included in the refinement | 0.1981 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
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/1566392.html
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