Crystallography Open Database

Information card for entry 4074558

Preview

Coordinates	4074558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 Fe2
Calculated formula	C26 H18 Fe2
SMILES	C(#CC#CC#C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[cH]3[Fe]4567891([cH]2[cH]9[cH]38)[cH]1[cH]4[cH]5[cH]6[cH]71
Title of publication	1,6-Bis(ferrocenyl)-1,3,5-hexatriyne: Novel Preparation and Structural Study
Authors of publication	Xu, Guo-Lin; Xi, Bin; Updegraff, James B.; Protasiewicz, John D.; Ren, Tong
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	22
Pages of publication	5213
a	7.6034 ± 0.0002 Å
b	10.9464 ± 0.0003 Å
c	11.6264 ± 0.0003 Å
α	90°
β	101.823 ± 0.001°
γ	90°
Cell volume	947.13 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0207
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
178634 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/45.	4074558.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074558.cif
48446	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074556, 4074557, 4074558 via cif-deposit CGI script.	4074558.cif