Crystallography Open Database

Information card for entry 4122538

Preview

Coordinates	4122538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H49 N2 Ru Si
Calculated formula	C43 H49 N2 Ru Si
SMILES	C12N(c3c(C[Ru]=24567([c]2([c]7([c]6([c]5([c]42C)C)C)C)C)[SiH2]c2ccc(C)cc2)cccc3C)C=CN1c1c(C)cccc1C.c1(ccccc1)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	21.079 ± 0.008 Å
b	8.837 ± 0.003 Å
c	20.204 ± 0.008 Å
α	90°
β	94.557 ± 0.006°
γ	90°
Cell volume	3752 ± 2 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	0.2334
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.1942
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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.	4122538.cif
122750	2014-09-04	cif/ Adding structures of 4122538 via cif-deposit CGI script.	4122538.cif