Crystallography Open Database

Information card for entry 4084053

Preview

Coordinates	4084053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 Fe N
Calculated formula	C23 H23 Fe N
SMILES	[Fe]12345678([c]9(c%10c%11ncccc%11ccc%10)[c]1([c]2([c]3([c]49C)C)C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
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	12.36 ± 0.006 Å
b	16.735 ± 0.008 Å
c	17.747 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	3671 ± 3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1297
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71069 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.	4084053.cif
120648	2014-07-22	cif/ Adding structures of 4084053, 4084054, 4084055 via cif-deposit CGI script.	4084053.cif