Crystallography Open Database

Information card for entry 4117932

Preview

Coordinates	4117932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H80 Cl2 N4 Rh2
Calculated formula	C58 H80 Cl2 N4 Rh2
SMILES	[CH2]1=[CH2][Rh]21(=C1N(c3c(cccc3C(C)C)C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)[Cl][Rh]1([CH2]=[CH2]1)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Cl]2
Title of publication	Ligand-Controlled Regioselectivity in the Hydrothiolation of Alkynes by Rhodium N-Heterocyclic Carbene Catalysts
Authors of publication	Andrea Di Giuseppe; Ricardo Castarlenas; Jesús J. Pérez-Torrente; Marcello Crucianelli; Victor Polo; Rodrigo Sancho; Fernando J. Lahoz; Luis A. Oro
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8171 - 8183
a	10.2222 ± 0.0004 Å
b	12.2208 ± 0.0005 Å
c	13.5228 ± 0.0005 Å
α	101.287 ± 0.0005°
β	110.519 ± 0.0005°
γ	111.563 ± 0.0004°
Cell volume	1365.44 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117932.cif
75070	2013-03-06	cif/ Adding structures of 4117932 via cif-deposit CGI script.	4117932.cif