Crystallography Open Database

Information card for entry 1558731

Preview

Coordinates	1558731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H33 Br3 Fe3
Calculated formula	C39 H33 Br3 Fe3
SMILES	Br[c]12[Fe]3456789([c]%10([cH]4[cH]3[cH]7[cH]5%10)Cc3cc(cc(c3)C[c]34[Fe]57%10%11%12%13%14([cH]([cH]3%10)[cH]5[cH]4%11)[cH]3[cH]%14[c]%13(Br)[cH]7[cH]%123)C[c]34[cH]5[Fe]7%10%11%12%13%143([cH]([cH]57)[cH]4%11)[cH]3[cH]%14[cH]%12[cH]%13[c]%103Br)[cH]([cH]16)[cH]8[cH]29
Title of publication	Triple the fun: Tris(ferrocenyl)arene-based gold(I) complexes for redox-switchable catalysis
Authors of publication	Straube, Axel A.; Coburger, Peter; Duetsch, Luis; Hey-Hawkins, Evamarie
Journal of publication	Chemical Science
Year of publication	2020
a	7.7184 ± 0.0002 Å
b	32.9287 ± 0.0007 Å
c	12.6304 ± 0.0003 Å
α	90°
β	93.703 ± 0.002°
γ	90°
Cell volume	3203.4 ± 0.13 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0834
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
254751 (current)	2020-08-04	cif/ Adding structures of 1558727, 1558728, 1558729, 1558730, 1558731, 1558732, 1558733, 1558734, 1558735, 1558736, 1558737, 1558738 via cif-deposit CGI script.	1558731.cif