Crystallography Open Database

Information card for entry 7712921

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Coordinates	7712921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 F2 N2 O4 Ti
Calculated formula	C22 H26 F2 N2 O4 Ti
SMILES	[Ti]12345Oc6cc(c(F)cc6C[N]4(CCO1)CC[N]5(CCO2)Cc1c(O3)cc(c(F)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	13.8328 ± 0.0002 Å
b	10.7428 ± 0.0002 Å
c	28.2055 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4191.42 ± 0.12 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	6
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	0.0421
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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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