Crystallography Open Database

Information card for entry 4109997

Preview

Coordinates	4109997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H28 N2 O4 Ti
Calculated formula	C12 H28 N2 O4 Ti
SMILES	C1C[NH]2CC[NH]3CCO[Ti]23(O1)(OC(C)C)OC(C)C
Title of publication	Active Cytotoxic Reagents Based on Non-metallocene Non-diketonato Well-Defined C2-Symmetrical Titanium Complexes of Tetradentate Bis(phenolato) Ligands
Authors of publication	Michal Shavit; Dani Peri; Cesar M. Manna; Jacob S. Alexander; Edit Y. Tshuva
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12098 - 12099
a	10.0635 ± 0.0006 Å
b	17.306 ± 0.001 Å
c	18.661 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3250 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
178845 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109997.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109997.cif
58776	2012-05-30	cif/ Adding structures of 4109997 via cif-deposit CGI script.	4109997.cif