Crystallography Open Database

Information card for entry 7712919

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Coordinates	7712919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Cl2 N2 O4 Ti
Calculated formula	C22 H26 Cl2 N2 O4 Ti
SMILES	[Ti]12345Oc6c(Cl)cc(cc6C[N]4(CCO1)CC[N]5(CCO2)Cc1c(O3)c(Cl)cc(c1)C)C
Title of publication	Phenolato Ti(IV) Hexacoordinate Complexes as Anticancer Chemotherapy: Enhancement of Solubility, Hydrolytic Stability, and Cytotoxicity
Authors of publication	Taha, Mohammad; Tshuva, Edit Y.
Journal of publication	Dalton Transactions
Year of publication	2023
a	9.2345 ± 0.0002 Å
b	9.4706 ± 0.0002 Å
c	24.6581 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2156.51 ± 0.08 Å³
Cell temperature	199.99 ± 0.1 K
Ambient diffraction temperature	199.99 ± 0.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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

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