Crystallography Open Database

Information card for entry 4078525

Preview

Coordinates	4078525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 Cl2 Fe N4
Calculated formula	C42 H48 Cl2 Fe N4
SMILES	[Fe](Cl)(Cl)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Synthesis of Bis(N-heterocyclic carbene) Complexes of Iron(II) and Their Application in Hydrosilylation and Transfer Hydrogenation
Authors of publication	Hashimoto, Takayoshi; Urban, Slawomir; Hoshino, Ryoko; Ohki, Yasuhiro; Tatsumi, Kazuyuki; Glorius, Frank
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	12
Pages of publication	4474
a	9.797 ± 0.006 Å
b	10.669 ± 0.007 Å
c	20.094 ± 0.013 Å
α	79.27 ± 0.03°
β	79.53 ± 0.03°
γ	69.92 ± 0.03°
Cell volume	1922 ± 2 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 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 significantly intense reflections	0.0489
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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