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Information card for entry 7022938
Preview
Coordinates | 7022938.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H22 F20 Fe N16 O4 S2 |
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Calculated formula | C56 H22 F20 Fe N16 O4 S2 |
SMILES | C(=N[Fe]12([n]3ccccc3N(c3[n]1cccc3)c1nc(nc(n1)Oc1c(c(F)c(F)c(F)c1F)F)Oc1c(F)c(F)c(F)c(F)c1F)(N=C=S)[n]1ccccc1N(c1[n]2cccc1)c1nc(nc(n1)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F)=S.C(#N)C.C(#N)C |
Title of publication | Influence of supramolecular bonding contacts on the spin crossover behaviour of iron(II) complexes from 2,2'-dipyridylamino/s-triazine ligands. |
Authors of publication | Wannarit, Nanthawat; Roubeau, Olivier; Youngme, Sujittra; Teat, Simon J.; Gamez, Patrick |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2013 |
Journal volume | 42 |
Journal issue | 19 |
Pages of publication | 7120 - 7130 |
a | 8.412 ± 0.0007 Å |
b | 11.4159 ± 0.0009 Å |
c | 15.757 ± 0.002 Å |
α | 93.293 ± 0.001° |
β | 102.224 ± 0.001° |
γ | 99.447 ± 0.001° |
Cell volume | 1452.1 ± 0.2 Å3 |
Cell temperature | 190 ± 2 K |
Ambient diffraction temperature | 190 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0656 |
Residual factor for significantly intense reflections | 0.0548 |
Weighted residual factors for significantly intense reflections | 0.1556 |
Weighted residual factors for all reflections included in the refinement | 0.1681 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.7749 Å |
Diffraction radiation type | synchrotron |
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/7022938.html
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Users of the data should acknowledge the original authors of the
structural data.