Crystallography Open Database

Information card for entry 4331144

Preview

Coordinates	4331144.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-Fluoren-9-ylidenemethyl-pyridine-2,2-bipyridinetricarbony-rhenium(I) hexafluorophosphate ethyl acetate hemisolvate
Formula	C68 H50 F12 N6 O8 P2 Re2
Calculated formula	C68 H50 F12 N6 O8 P2 Re2
Title of publication	Diimine Triscarbonyl Re(I) of Isomeric Pyridyl-fulvene Ligands: an Electrochemical, Spectroscopic, and Computational Investigation
Authors of publication	Daniel Chartrand; Carlos A. Castro Ruiz; Garry S. Hanan
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12738 - 12747
a	29.1631 ± 0.0005 Å
b	12.2319 ± 0.0002 Å
c	18.7356 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6683.4 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179414 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/11.	4331144.cif
80607	2013-04-08	cif/ Adding structures of 4331144 via cif-deposit CGI script.	4331144.cif