Crystallography Open Database

Information card for entry 4335740

Preview

Coordinates	4335740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H54 Cl2 N2 O2 Ti
Calculated formula	C34 H54 Cl2 N2 O2 Ti
Title of publication	Toward the Understanding of Radical Reactions: Experimental and Computational Studies of Titanium(III) Diamine Bis(phenolate) Complexes
Authors of publication	Sónia Barroso; Filipe Madeira; Maria José Calhorda; M. João Ferreira; M. Teresa Duarte; Ana M. Martins
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	9427 - 9439
a	24.7045 ± 0.0009 Å
b	24.7045 ± 0.0009 Å
c	30.7712 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	18780 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	126
Hermann-Mauguin space group symbol	P 4/n n c :2
Hall space group symbol	-P 4a 2bc
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179460 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/57.	4335740.cif
101692	2014-02-18	cif/ Adding structures of 4335740 via cif-deposit CGI script.	4335740.cif