Crystallography Open Database

Information card for entry 4081161

Preview

Coordinates	4081161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H56 Fe P2
Calculated formula	C61 H56 Fe P2
SMILES	[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#Cc1ccc(cc1)C#Cc1ccc(cc1)C#C.Cc1ccccc1
Title of publication	Synthesis and Characterization of Redox-Active Mononuclear Fe(κ2-dppe)(η5-C5Me5)-Terminated π-Conjugated Wires
Authors of publication	Green, Katy; Gauthier, Nicolas; Sahnoune, Hiba; Argouarch, Gilles; Toupet, Loic; Costuas, Karine; Bondon, Arnaud; Fabre, Bruno; Halet, Jean-François; Paul, Frédéric
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4366
a	11.9186 ± 0.0009 Å
b	12.16 ± 0.001 Å
c	19.911 ± 0.001 Å
α	78.003 ± 0.006°
β	74.941 ± 0.006°
γ	60.07 ± 0.008°
Cell volume	2404.4 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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
178700 (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 4/08/11.	4081161.cif
88016	2013-08-27	cif/ Adding structures of 4081160, 4081161, 4081162, 4081163, 4081164, 4081165, 4081166 via cif-deposit CGI script.	4081161.cif