Crystallography Open Database

Information card for entry 4106601

Preview

Coordinates	4106601.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ru2(D(3,5-Cl2)PhF)3NH(C13H6N2Cl4)(Hexane)
Formula	C58 H42 Cl16 N9 Ru2
Calculated formula	C58 H42 Cl16 N9 Ru2
Title of publication	Aryl C-H Amination by Diruthenium Nitrides in the Solid State and in Solution at Room Temperature: Experimental and Computational Study of the Reaction Mechanism
Authors of publication	Amanda Kae Musch Long; George H. Timmer; József S. Pap; Jamie Lynn Snyder; Renyuan Pony Yu; John F. Berry
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13138 - 13150
a	26.6125 ± 0.0009 Å
b	12.1901 ± 0.0004 Å
c	21.7234 ± 0.0007 Å
α	90°
β	105.191 ± 0.002°
γ	90°
Cell volume	6801 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0515
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
178812 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66.	4106601.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106601.cif
53403	2012-04-19	cif/ Adding structures of 4106601 via cif-deposit CGI script.	4106601.cif