Crystallography Open Database

Information card for entry 4081574

Preview

Coordinates	4081574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 Fe N2 O4
Calculated formula	C28 H18 Fe N2 O4
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C=C(C#Cc1ccc(N(=O)=O)cc1)C#Cc1ccc(N(=O)=O)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Syntheses, Spectroelectrochemical Studies, and Molecular and Electronic Structures of Ferrocenyl Ene-diynes
Authors of publication	Vincent, Kevin B.; Zeng, Qiang; Parthey, Matthias; Yufit, Dmitry S.; Howard, Judith A.K.; Hartl, František; Kaupp, Martin; Low, Paul J.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	6022
a	7.6788 ± 0.0006 Å
b	9.2709 ± 0.0007 Å
c	16.1965 ± 0.0013 Å
α	87.211 ± 0.002°
β	81.908 ± 0.002°
γ	79.096 ± 0.002°
Cell volume	1120.64 ± 0.15 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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 all reflections	0.0633
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178704 (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 4/08/15.	4081574.cif
89762	2013-11-10	cif/ Adding structures of 4081574, 4081575 via cif-deposit CGI script.	4081574.cif