Crystallography Open Database

Information card for entry 7115861

Preview

Coordinates	7115861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H97 Cl7 Fe4 N28
Calculated formula	C144 H97 Cl7 Fe4 N28
Title of publication	A biferrocenium salt containing paramagnetic tetracyanoquinodimethane hexamers: charge disproportionation via donor-acceptor interactions
Authors of publication	Tomoyuki Mochid; Yusuke Funasako; Kazuyuki Takahashi; Makoto Inokuchi; Takahiro Sakurai; Shohei Ikeda; Hitoshi Ohta; Hatsumi Mori; Mikio Uruichi
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	13370
a	10.484 ± 0.005 Å
b	16.267 ± 0.007 Å
c	19.578 ± 0.009 Å
α	86.044 ± 0.006°
β	79.03 ± 0.006°
γ	71.98 ± 0.007°
Cell volume	3117 ± 2 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1218
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.2101
Weighted residual factors for all reflections included in the refinement	0.2358
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180272 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/58.	7115861.cif
127743	2014-11-21	cif/ Adding structures of 7115861 via cif-deposit CGI script.	7115861.cif