Crystallography Open Database

Information card for entry 7048190

Preview

Coordinates	7048190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 Cl2 N4 O4 Ti
Calculated formula	C30 H22 Cl2 N4 O4 Ti
SMILES	C1(=N[N]2=C(c3ccccc3O[Ti]342(O1)[N](=C(c1ccccc1O4)C)N=C(c1ccc(cc1)Cl)O3)C)c1ccc(cc1)Cl
Title of publication	Cytotoxic homoleptic Ti(iv) compounds of ONO-type ligands: synthesis, structures and anti-cancer activity.
Authors of publication	Manne, Rajesh; Miller, Maya; Duthie, Andrew; Guedes da Silva, M Fátima C; Tshuva, Edit Y.; Basu Baul, Tushar S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	48
Journal issue	1
Pages of publication	304 - 314
a	12.5348 ± 0.0013 Å
b	22.821 ± 0.002 Å
c	10.2744 ± 0.0011 Å
α	90°
β	107.227 ± 0.011°
γ	90°
Cell volume	2807.2 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
223950 (current)	2019-11-07	cif/ Updating files of 7048188, 7048189, 7048190, 7048191, 7048192, 7048193, 7048194 Original log message: Adding full bibliography for 7048188--7048194.cif.	7048190.cif
212097	2018-11-22	cif/ Adding structures of 7048188, 7048189, 7048190, 7048191, 7048192, 7048193, 7048194 via cif-deposit CGI script.	7048190.cif