Crystallography Open Database

Information card for entry 4081655

Preview

Coordinates	4081655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.5 H41 Fe2 N3 O0.5
Calculated formula	C50.5 H41 Fe2 N3 O0.5
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	16.2608 ± 0.0007 Å
b	23.089 ± 0.0011 Å
c	10.5423 ± 0.0004 Å
α	90°
β	98.853 ± 0.004°
γ	90°
Cell volume	3910.9 ± 0.3 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	5
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	0.1138
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	0.787
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4081655.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081655.cif
89780	2013-11-10	cif/ Adding structures of 4081654, 4081655, 4081656 via cif-deposit CGI script.	4081655.cif