Crystallography Open Database

Information card for entry 4082211

Preview

Coordinates	4082211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 Fe N4
Calculated formula	C42 H46 Fe N4
SMILES	c1c(C)cc(c(N2C3=[Fe]4(=C5N(C=CN5c5c(C4)cc(cc5C)C)c4c(cc(cc4C)C)C)Cc4c(N3C=C2)c(cc(c4)C)C)c1C)C
Title of publication	Iron(II) Complexes Featuring Bidentate N-Heterocyclic Carbene‒Silyl Ligands: Synthesis and Characterization
Authors of publication	Ouyang, Zhenwu; Deng, Liang
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7268
a	8.6914 ± 0.0017 Å
b	26.637 ± 0.005 Å
c	15.858 ± 0.003 Å
α	90°
β	101.26 ± 0.004°
γ	90°
Cell volume	3600.7 ± 1.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
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	0.0592
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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