Crystallography Open Database

Information card for entry 4109413

Preview

Coordinates	4109413.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(CGC)Th(NMe2)OAr
Formula	C31 H54 N2 O Si Th
Calculated formula	C31 H54 N2 O Si Th
SMILES	[c]123[c]4([c]5([c]6([c]1(C)[Th]3456(N(C(C)(C)C)[Si]2(C)C)(N(C)C)Oc1c(cccc1C(C)(C)C)C(C)(C)C)C)C)C
Title of publication	Mechanistic Investigation of Intramolecular Aminoalkene and Aminoalkyne Hydroamination/Cyclization Catalyzed by Highly Electrophilic, Tetravalent Constrained Geometry 4d and 5f Complexes. Evidence for an M-N σ-Bonded Insertive Pathway
Authors of publication	Bryan D. Stubbert; Tobin J. Marks
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6149 - 6167
a	9.929 ± 0.006 Å
b	10.039 ± 0.007 Å
c	32.12 ± 0.02 Å
α	90°
β	96.41 ± 0.04°
γ	90°
Cell volume	3182 ± 4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0954
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	0.937
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109413.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109413.cif
58187	2012-05-25	cif/ Adding structures of 4109413 via cif-deposit CGI script.	4109413.cif