Crystallography Open Database

Information card for entry 4068011

Preview

Coordinates	4068011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H50 Fe N4 S
Calculated formula	C41 H50 Fe N4 S
SMILES	[Fe]12([S](c3ccccc3N1c1c(cc(cc1C)C)C)c1ccccc1N2c1c(cc(cc1C)C)C)=C1N(C=CN1C(C)(C)C)C(C)(C)C
Title of publication	Synthesis, Structure, and Reactivity Study of Iron(II) Complexes with Bulky Bis(anilido)thioether Ligation
Authors of publication	Xiao, Jie; Deng, Liang
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	1
Pages of publication	428
a	10.1974 ± 0.0006 Å
b	19.5763 ± 0.0011 Å
c	18.7992 ± 0.001 Å
α	90°
β	93.037 ± 0.001°
γ	90°
Cell volume	3747.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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