Crystallography Open Database

Information card for entry 4122540

Preview

Coordinates	4122540.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	hj4032
Formula	C44 H60 N2 Ru Si
Calculated formula	C44 H60 N2 Ru Si
SMILES	C[c]12[c]3([c]4(C)[c]5(C)[c]1(C)[RuH]12345(=C2N(c3c(C1)cccc3C)C=CN2c1c(C)cccc1C)[SiH2]c1c(C(C)C)cc(C(C)C)cc1C(C)C)C
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	10.2942 ± 0.0006 Å
b	31.8285 ± 0.0017 Å
c	12.239 ± 0.0007 Å
α	90°
β	105.762 ± 0.002°
γ	90°
Cell volume	3859.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0375
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0865
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	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.	4122540.cif
122752	2014-09-04	cif/ Adding structures of 4122540 via cif-deposit CGI script.	4122540.cif