Crystallography Open Database

Information card for entry 2019943

2019942 << 2019943 >> 2019944

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Structure parameters

Chemical name	[1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene-2κ<i>C</i>^2^]dicarbonyl-1κ<i>C</i>-(1η^5^-cyclopentadienyl)gold(0)iron(II)(<i>Au</i>—<i>Fe</i>) benzene trisolvate
Formula	C52 H59 Au Fe N2 O2
Calculated formula	C52 H59 Au Fe N2 O2
SMILES	[Au]([Fe]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	The first example of a two-coordinated Au^I^ atom bonded to an Fe^II^ atom and an N-heterocyclic carbene (NHC) ligand
Authors of publication	Bechtoldt, Alexander; Lerner, Hans-Wolfram; Bolte, Michael
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	6
a	10.0579 ± 0.0004 Å
b	16.3027 ± 0.0006 Å
c	16.7074 ± 0.0006 Å
α	110.037 ± 0.003°
β	104.524 ± 0.003°
γ	103.208 ± 0.003°
Cell volume	2337.83 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181869 (current)	2016-04-06	hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99.	2019943.cif 2019943.hkl
136364	2015-05-13	cif/ hkl/ Adding structures of 2019943 via cif-deposit CGI script.	2019943.cif 2019943.hkl