Crystallography Open Database

Information card for entry 4071689

Preview

Coordinates	4071689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 Cl2 N Ti
Calculated formula	C16 H19 Cl2 N Ti
SMILES	[Ti]12345(Cl)(Cl)N(c6c(cccc6)[c]65[c]1([c]3(C)[c]4([c]26C)C)C)C
Title of publication	CO2-Mediatedortho-Lithiation ofN-Alkylanilines and Its Use for the Construction of Polymerization Catalysts
Authors of publication	Wu, Chun Ji; Lee, Sang Hoon; Yu, Seung Tack; Na, Sung Jae; Yun, Hoseop; Lee, Bun Yeoul
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	15
Pages of publication	3907
a	9.1152 ± 0.0005 Å
b	13.6101 ± 0.0005 Å
c	13.2743 ± 0.0005 Å
α	90°
β	102.881 ± 0.0014°
γ	90°
Cell volume	1605.36 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0798
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
178605 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/16.	4071689.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071689.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071689.cif
43983	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071689 via cif-deposit CGI script.	4071689.cif