Crystallography Open Database

Information card for entry 4113163

Preview

Coordinates	4113163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H38 N4 Ti
Calculated formula	C24 H38 N4 Ti
SMILES	[c]12([c]3([c]4([c]5([c]1([Ti]16782345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C(C)C)([N]#N)[N]#N)C)C)C)C)C(C)C
Title of publication	Dinitrogen Activation by Titanium Sandwich Complexes
Authors of publication	Tamara E. Hanna; Emil Lobkovsky; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14688 - 14689
a	16.4403 ± 0.0013 Å
b	8.5815 ± 0.0007 Å
c	17.9757 ± 0.0014 Å
α	90°
β	112.649 ± 0.002°
γ	90°
Cell volume	2340.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178902 (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 4/11/31.	4113163.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113163.cif
65584	2012-09-05	cif/ Adding structures of 4113163 via cif-deposit CGI script.	4113163.cif