Crystallography Open Database

Information card for entry 4335738

Preview

Coordinates	4335738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H80 Cl N3 O3 Ti
Calculated formula	C50 H80 Cl N3 O3 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	11.672 ± 0.0013 Å
b	25.66 ± 0.003 Å
c	16.962 ± 0.0018 Å
α	90°
β	93.856 ± 0.005°
γ	90°
Cell volume	5068.7 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1349
Residual factor for significantly intense reflections	0.0963
Weighted residual factors for significantly intense reflections	0.2234
Weighted residual factors for all reflections included in the refinement	0.2381
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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.	4335738.cif
101690	2014-02-18	cif/ Adding structures of 4335738 via cif-deposit CGI script.	4335738.cif