Crystallography Open Database

Information card for entry 7234367

Preview

Coordinates	7234367.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis[2,6-di(pyrazol-1-yl)-4-(thiomorpholin-1-yl)pyridine]iron(II) bis-trifluoromethanesulfonate
Formula	C32 H32 F6 Fe N12 O6 S4
Calculated formula	C32 H32 F6 Fe N12 O6 S4
SMILES	[Fe]1234([n]5c(cc(cc5n5[n]2ccc5)N2CCSCC2)n2[n]1ccc2)[n]1c(cc(cc1n1[n]4ccc1)N1CCSCC1)n1[n]3ccc1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Bead-like structures and self-assembled monolayers from 2,6-dipyrazolylpyridines and their iron(ii) complexes
Authors of publication	Laurynas Pukenas; Florence Benn; Edmund Lovell; Amedeo Santoro; Laurence J. Kershaw Cook; Malcolm A. Halcrow; Stephen D. Evans
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	7890 - 7896
a	12.4186 ± 0.0007 Å
b	13.3433 ± 0.0007 Å
c	14.2652 ± 0.0006 Å
α	75.472 ± 0.004°
β	67.419 ± 0.005°
γ	64.19 ± 0.005°
Cell volume	1954.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0719
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219093 (current)	2019-10-04	cif/ Adding structures of 7234365, 7234366, 7234367 via cif-deposit CGI script.	7234367.cif