Crystallography Open Database

Information card for entry 4109063

Preview

Coordinates	4109063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 Cl4 N2 O4 Ti2
Calculated formula	C38 H50 Cl4 N2 O4 Ti2.051
Title of publication	TiIV-Mediated Reactions between Primary Amines and Secondary Carboxamides: Amidine Formation Versus Transamidation
Authors of publication	Denis A. Kissounko; Justin M. Hoerter; Ilia A. Guzei; Qiang Cui; Samuel H. Gellman; Shannon S. Stahl
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1776 - 1783
a	10.0119 ± 0.0013 Å
b	10.7531 ± 0.0014 Å
c	19.057 ± 0.002 Å
α	78.537 ± 0.002°
β	84.422 ± 0.002°
γ	74.298 ± 0.002°
Cell volume	1933.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.121
Residual factor for significantly intense reflections	0.1078
Weighted residual factors for significantly intense reflections	0.3241
Weighted residual factors for all reflections included in the refinement	0.3603
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178836 (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 4/10/90.	4109063.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109063.cif
57815	2012-05-22	cif/ Adding structures of 4109063 via cif-deposit CGI script.	4109063.cif