Crystallography Open Database

Information card for entry 4335737

Preview

Coordinates	4335737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H128 Cl2 N4 O7 Ti2
Calculated formula	C76 H128 Cl2 N4 O7 Ti2
SMILES	C1C[N](C)(C)[Ti]23([N]1(Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)(O[Ti]123([N](CC[N]1(C)C)(Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)Cl)Cl.O(CC)CC.O(CC)CC
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	11.505 ± 0.003 Å
b	13.182 ± 0.003 Å
c	14.401 ± 0.004 Å
α	110.813 ± 0.009°
β	100.918 ± 0.008°
γ	96.635 ± 0.008°
Cell volume	1964.4 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0681
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
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
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.	4335737.cif
101689	2014-02-18	cif/ Adding structures of 4335737 via cif-deposit CGI script.	4335737.cif