Crystallography Open Database

Information card for entry 4084054

Preview

Coordinates	4084054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 Cl2 Fe N Zn
Calculated formula	C23 H23 Cl2 Fe N Zn
SMILES	[Zn]1(Cl)(Cl)[n]2c3c(cccc3ccc2)[C]23[Fe]456789%10([C]=2([C]4(=[C]5([C]136C)C)C)C)[cH]1[cH]7[cH]8[cH]9[cH]%101
Title of publication	Novel Reactivity of Ferrocene Derivatives toward Lewis Acids: Decomplexation with Boron Trichloride and Synthesis of a Triple-Decker-like Iron−Zinc Complex†
Authors of publication	Enders, Markus; Ludwig, Gunter; Pritzkow, Hans
Journal of publication	Organometallics
Year of publication	2002
Journal volume	21
Journal issue	19
Pages of publication	3856
a	8.5871 ± 0.0001 Å
b	8.8698 ± 0.0001 Å
c	15.6731 ± 0.0002 Å
α	106.293 ± 0.001°
β	90.759 ± 0.001°
γ	114.176 ± 0.001°
Cell volume	1034.06 ± 0.02 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	0.0382
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
178729 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40.	4084054.cif
120648	2014-07-22	cif/ Adding structures of 4084053, 4084054, 4084055 via cif-deposit CGI script.	4084054.cif