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Information card for entry 7017157
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Coordinates | 7017157.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Bis[2,6-di(pyrazol-3-yl)pyridine]iron(II) ditetrafluoroborate tris-diethyl ether solvate |
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Formula | C34 H48 B2 F8 Fe N10 O3 |
Calculated formula | C34 H48 B2 F8 Fe N10 O3 |
SMILES | [Fe]1234([n]5c(cccc5c5[n]2[nH]cc5)c2[n]1[nH]cc2)[n]1c(cccc1c1[n]4[nH]cc1)c1[n]3[nH]cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CCOCC.CCOCC.CCOCC |
Title of publication | Spin-crossover in [Fe(3-bpp)(2)][BF(4)](2) in different solvents - A dramatic stabilisation of the low-spin state in water. |
Authors of publication | Barrett, Simon A.; Kilner, Colin A.; Halcrow, Malcolm A. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 45 |
Pages of publication | 12021 - 12024 |
a | 23.953 ± 0.005 Å |
b | 9.962 ± 0.002 Å |
c | 36.531 ± 0.007 Å |
α | 90° |
β | 103.25 ± 0.03° |
γ | 90° |
Cell volume | 8485 ± 3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 7 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0761 |
Residual factor for significantly intense reflections | 0.0575 |
Weighted residual factors for significantly intense reflections | 0.1498 |
Weighted residual factors for all reflections included in the refinement | 0.1643 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/7017157.html
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Users of the data should acknowledge the original authors of the
structural data.