Crystallography Open Database

Information card for entry 7708667

Preview

Coordinates	7708667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 Fe N4 O6
Calculated formula	C42 H42 Fe N4 O6
SMILES	[Fe]12([n]3c(oc4c3c(ccc4)C)C=C3Oc4c(N13)c(ccc4)C)[n]1c(oc3c1c(ccc3)C)C=C1Oc3c(N21)c(ccc3)C.O1CCCC1.O1CCCC1
Title of publication	Benchmarking magnetic and spectroscopic properties on highly stable 3d metal complexes with tuneable bis(benzoxazol-2-yl)methanide ligands
Authors of publication	Legendre, Christina M.; Lüert, Daniel; Herbst-Irmer, Regine; Stalke, Dietmar
Journal of publication	Dalton Transactions
Year of publication	2021
a	9.93 ± 0.002 Å
b	12.25 ± 0.002 Å
c	14.847 ± 0.003 Å
α	88.59 ± 0.02°
β	89.09 ± 0.02°
γ	87.26 ± 0.02°
Cell volume	1803.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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