Crystallography Open Database

Information card for entry 7712920

Preview

Coordinates	7712920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H39 N3 O6 Ti
Calculated formula	C28 H39 N3 O6 Ti
SMILES	[Ti]12345Oc6c(c(c(O)c(c6C[N]4(CCO1)CC[N]5(CCO2)Cc1c(O3)c(c(c(O)c1C)C)C)C)C)C.N#CC
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	18.7034 ± 0.0005 Å
b	13.0271 ± 0.0003 Å
c	11.6836 ± 0.0003 Å
α	90°
β	107.781 ± 0.003°
γ	90°
Cell volume	2710.74 ± 0.13 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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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