Crystallography Open Database

Information card for entry 4071180

Preview

Coordinates	4071180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 B0.2 F0.8 I1.8 N6 Ru
Calculated formula	C16 H22 F0.8 I1.8 N6 Ru
Title of publication	A Weak Donor, Planar Chelating Bitriazole N-Heterocyclic Carbene Ligand for Ruthenium(II), Palladium(II), and Rhodium
Authors of publication	Poyatos, Macarena; McNamara, William; Incarvito, Chris; Clot, Eric; Peris, Eduardo; Crabtree, Robert H.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	9
Pages of publication	2128
a	9.4985 ± 0.0019 Å
b	8.0984 ± 0.0016 Å
c	27.008 ± 0.005 Å
α	90°
β	90.21 ± 0.03°
γ	90°
Cell volume	2077.5 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4071180.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071180.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071180.cif
43092	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071180 via cif-deposit CGI script.	4071180.cif