Crystallography Open Database

Information card for entry 1506218

Preview

Coordinates	1506218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 Fe2
Calculated formula	C34 H26 Fe2
SMILES	[Fe]12345678([cH]9[c]5(c5ccc(cc5)C#Cc5ccc([c]%10%11[Fe]%12%13%14%15%16%17%18([cH]%10[cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%18[cH]%17[cH]%16[cH]%15%10)cc5)[cH]6[cH]7[cH]89)[cH]5[cH]4[cH]3[cH]2[cH]15
Title of publication	Simultaneous ejection of six electrons at a constant potential by hexakis(4-ferrocenylphenyl)benzene.
Authors of publication	Chebny, Vincent J.; Dhar, Dwairath; Lindeman, Sergey V.; Rathore, Rajendra
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	22
Pages of publication	5041 - 5044
a	12.6557 ± 0.0006 Å
b	7.8068 ± 0.0004 Å
c	12.6535 ± 0.0006 Å
α	90°
β	104.579 ± 0.002°
γ	90°
Cell volume	1209.92 ± 0.1 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	0.0438
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506218.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506218.cif
48101	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506218 via cif-deposit CGI script.	1506218.cif