Crystallography Open Database

Information card for entry 1551220

Preview

Coordinates	1551220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C196 H358 N12 O72 Ti20
Calculated formula	C196 N12 O72 Ti20
SMILES	CC(C)O[Ti]12(OC(C)C)[O]3[Ti]4567(OC(C)C)[N](O1)=C(C)C(C)=[N]5O[Ti]1(OC(C)C)(OC(C)C)[O]7[Ti](OC(C)C)(OC(C)C)([O]1C(C)C)[O]4[Ti]3(OC(C)C)(OC(C)C)([O]2C(C)C)[O]=C(O6)c1ccc(cc1)C1=c2nc(cc2)C(=c2[nH]c(cc2)=C(c2nc(cc2)=C(c2[nH]c1cc2)c1ccc(cc1)C1=[O][Ti]2345(OC(C)C)[N]6=C(C)C(C)=[N]2O[Ti]2(OC(C)C)(OC(C)C)[O]3[Ti](OC(C)C)(OC(C)C)([O]2C(C)C)(O1)[O]4[Ti]1(OC(C)C)(OC(C)C)[O]5[Ti]([O]1C(C)C)(O6)(OC(C)C)OC(C)C)c1ccc(cc1)C1=[O][Ti]2345(OC(C)C)[N]6=C(C)C(C)=[N]2O[Ti]2(OC(C)C)(OC(C)C)[O]3[Ti](OC(C)C)(OC(C)C)([O]2C(C)C)[O]4[Ti]2(O1)(OC(C)C)(OC(C)C)[O]5[Ti](O6)([O]2C(C)C)(OC(C)C)OC(C)C)c1ccc(cc1)C1=[O][Ti]2345(OC(C)C)[N]6=C(C)C(C)=[N]2O[Ti]2(OC(C)C)(OC(C)C)[O]3[Ti](OC(C)C)(OC(C)C)([O]2C(C)C)(O1)[O]4[Ti]2(OC(C)C)(OC(C)C)[O]5[Ti]([O]2C(C)C)(O6)(OC(C)C)OC(C)C
Title of publication	Ligand-directed assembly engineering of trapezoidal {Ti<sub>5</sub>} building blocks stabilized by dimethylglyoxime.
Authors of publication	Ding, Qing-Rong; Xu, Gui-Lan; Zhang, Lei; Zhang, Jian
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	27
Pages of publication	9916 - 9919
a	22.1405 ± 0.0013 Å
b	26.715 ± 0.001 Å
c	25.288 ± 0.003 Å
α	90°
β	120.487 ± 0.005°
γ	90°
Cell volume	12889.5 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.287
Residual factor for significantly intense reflections	0.149
Weighted residual factors for significantly intense reflections	0.3694
Weighted residual factors for all reflections included in the refinement	0.4859
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223870 (current)	2019-11-07	cif/ Updating files of 1551215, 1551216, 1551217, 1551218, 1551219, 1551220, 1551221, 1551222 Original log message: Adding full bibliography for 1551215--1551222.cif.	1551220.cif
215695	2019-06-05	cif/ Adding structures of 1551215, 1551216, 1551217, 1551218, 1551219, 1551220, 1551221, 1551222 via cif-deposit CGI script.	1551220.cif