Crystallography Open Database

Information card for entry 4122536

Preview

Coordinates	4122536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H34 N2 Ru
Calculated formula	C29 H34 N2 Ru
SMILES	C12N([C]34=[C]5(C[Ru]=2678945[c]2([c]6(C)[c]7([c]8(C)[c]92C)C)C)C=CC=C3C)C=CN1c1c(C)cccc1C
Title of publication	Cyclometalated N-Heterocyclic Carbene Complexes of Ruthenium for Access to Electron-Rich Silylene Complexes That Bind the Lewis Acids CuOTf and AgOTf.
Authors of publication	Liu, Hsueh-Ju; Raynaud, Christophe; Eisenstein, Odile; Tilley, T. Don
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	32
Pages of publication	11473 - 11482
a	9.3027 ± 0.0004 Å
b	19.5605 ± 0.0008 Å
c	13.5408 ± 0.0006 Å
α	90°
β	94.688 ± 0.002°
γ	90°
Cell volume	2455.71 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179027 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/25.	4122536.cif
122748	2014-09-04	cif/ Adding structures of 4122536 via cif-deposit CGI script.	4122536.cif