Crystallography Open Database

Information card for entry 7011221

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Structure parameters

Chemical name	Bis-[2,6-di-(pyrazol-1-yl)pyridine]copper(II) ditetrafluoroborate
Formula	C22 H18 B2 Cu F8 N10
Calculated formula	C22 H18 B2 Cu F8 N10
SMILES	[Cu]1234([n]5n(ccc5)c5[n]1c(n1[n]2ccc1)ccc5)[n]1n(ccc1)c1[n]3c(n2[n]4ccc2)ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	A crystallographic and EPR study of the fluxional Cu(II) ion in [CuL2][BF4]2 (L = 2,6-dipyrazol-1-ylpyridine)
Authors of publication	Nayan K. Solanki; Michael A. Leech; Eric J. L. McInnes; Frank E. Mabbs; Judith A. K. Howard; Colin A. Kilner; Jeremy M. Rawson; Malcolm A. Halcrow
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	7
Pages of publication	1295 - 1301
a	8.4047 ± 0.0006 Å
b	25.3897 ± 0.0018 Å
c	18.6676 ± 0.0013 Å
α	90°
β	97.205 ± 0.001°
γ	90°
Cell volume	3952.1 ± 0.5 Å³
Cell temperature	31.5 ± 0.2 K
Ambient diffraction temperature	31.5 ± 0.2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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