Crystallography Open Database

Information card for entry 4109996

Preview

Structure parameters

Formula	C28 H44 N2 O4 Ti
Calculated formula	C28 H44 N2 O4 Ti
SMILES	c12c(cc(c(c2)C)C)C[N]2(CC[N]3([Ti]2(O1)(OC(C)C)(Oc1cc(c(cc1C3)C)C)OC(C)C)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	22.0418 ± 0.0018 Å
b	15.4524 ± 0.0013 Å
c	17.4014 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	5926.9 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109996.cif
178845	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.	4109996.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109996.cif
58775	2012-05-30	cif/ Adding structures of 4109996 via cif-deposit CGI script.	4109996.cif