Crystallography Open Database

Information card for entry 4507140

Preview

Coordinates	4507140.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C6H6Ru(2,6-Me2NacnacPhOTf.2THF
Formula	C29.91 H29 Cl0.09 F2.73 N2 O2.73 Ru S0.91
Calculated formula	C29.909 H29 Cl0.091 F2.727 N2 O2.727 Ru S0.909
Title of publication	Application of β-Diketiminato Arene-Substituted Ru(II) Complexes in Highly Efficient H2Dehydrocoupling of Amine Boranes
Authors of publication	Schreiber, Dominique F.; O’Connor, Crystal; Grave, Christian; Ortin, Yannick; Müller-Bunz, Helge; Phillips, Andrew D.
Journal of publication	ACS Catalysis
Year of publication	2012
Journal volume	2
Journal issue	12
Pages of publication	2505
a	13.411 ± 0.0009 Å
b	14.9649 ± 0.001 Å
c	18.0317 ± 0.0012 Å
α	98.982 ± 0.006°
β	96.074 ± 0.005°
γ	108.632 ± 0.006°
Cell volume	3340 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179607 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71.	4507140.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507140.cif
72010	2013-01-21	cif/ Adding structures of 4507138, 4507139, 4507140, 4507141 via cif-deposit CGI script.	4507140.cif