Crystallography Open Database

Information card for entry 4079319

Preview

Coordinates	4079319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 B Cl2 F4 N3 Ru
Calculated formula	C15 H24 B Cl2 F4 N3 Ru
SMILES	[B](F)(F)(F)[F-].C1(N(C)[N+](C)=CN1C)=[Ru]12345([c]6(C)[cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)(Cl)Cl
Title of publication	Heterobimetallic Iridium‒Ruthenium Assemblies through an Ambidentate Triazole-Diylidene Ligand: Electrochemical Properties and Catalytic Behavior in a Cascade Reaction
Authors of publication	Sabater, Sara; Mata, Jose A.; Peris, Eduardo
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	17
Pages of publication	6450
a	8.7587 ± 0.001 Å
b	20.7199 ± 0.0019 Å
c	11.3341 ± 0.0015 Å
α	90°
β	106.939 ± 0.013°
γ	90°
Cell volume	1967.7 ± 0.4 Å³
Cell temperature	150.05 ± 0.1 K
Ambient diffraction temperature	150.05 ± 0.1 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	0.0616
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178682 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/93.	4079319.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079319.cif
72399	2013-01-21	cif/ Adding structures of 4079319 via cif-deposit CGI script.	4079319.cif