Crystallography Open Database

Information card for entry 4110996

Preview

Coordinates	4110996.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Re(bpy-COOH)(CO)3CN
Chemical name	(4-methyl-2,2'-bipyridine-4'-carboxylic acid)(tricarbonyl)(cyano)rhenium(i)
Formula	C17 H14 N3 O6 Re
Calculated formula	C17 H14 N3 O6 Re
Title of publication	Electron Transfer Reactions of Fluorotyrosyl Radicals
Authors of publication	Steven Y. Reece; Mohammad R. Seyedsayamdost; JoAnne Stubbe; Daniel G. Nocera
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13654 - 13655
a	8.3707 ± 0.0005 Å
b	10.4102 ± 0.0006 Å
c	11.8772 ± 0.0007 Å
α	104.867 ± 0.001°
β	96.525 ± 0.001°
γ	106.203 ± 0.001°
Cell volume	941.28 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	373 ± 2 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	0.0327
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
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.	4110996.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110996.cif
60519	2012-06-15	cif/ Adding structures of 4110996 via cif-deposit CGI script.	4110996.cif