Crystallography Open Database

Information card for entry 4110930

Preview

Coordinates	4110930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H90 N24 O25 Re6 S5
Calculated formula	C110 H78 N24 O25 Re6 S5
Title of publication	A New Class of Mixed-Valence Systems with Orbitally Degenerate Organic Redox Centers. Examples Based on Hexa-Rhenium Molecular Prisms
Authors of publication	Peter H. Dinolfo; Veaceslav Coropceanu; Jean-Luc Brédas; Joseph T. Hupp
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12592 - 12593
a	31.325 ± 0.006 Å
b	23.191 ± 0.005 Å
c	21.748 ± 0.004 Å
α	90°
β	128.604 ± 0.003°
γ	90°
Cell volume	12347 ± 4 Å³
Cell temperature	153 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178880 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09.	4110930.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110930.cif
59953	2012-06-14	cif/ Adding structures of 4110930 via cif-deposit CGI script.	4110930.cif