Crystallography Open Database

Information card for entry 4081656

Preview

Coordinates	4081656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H46 Fe2 N4
Calculated formula	C60 H46 Fe2 N4
Title of publication	Molecular Wires using (Oligo)pyrroles as Connecting Units: An Electron Transfer Study
Authors of publication	Pfaff, Ulrike; Hildebrandt, Alexander; Schaarschmidt, Dieter; Rüffer, Tobias; Low, Paul J.; Lang, Heinrich
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	6106
a	7.2632 ± 0.0003 Å
b	15.1417 ± 0.0006 Å
c	20.8123 ± 0.0008 Å
α	76.704 ± 0.003°
β	87.07 ± 0.003°
γ	79.227 ± 0.003°
Cell volume	2188.19 ± 0.15 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 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	0.0663
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178705 (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 4/08/16.	4081656.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081656.cif
89780	2013-11-10	cif/ Adding structures of 4081654, 4081655, 4081656 via cif-deposit CGI script.	4081656.cif