Crystallography Open Database

Information card for entry 1551221

Preview

Coordinates	1551221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H174 N4 O38 S2 Ti10
Calculated formula	C86 H167 N4 O38 S2 Ti10
SMILES	[Ti]12([O]=S(O[Ti](ON=C(C(=[N]2O[Ti](O[Ti](O[Ti](O1)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)(OC(C)C)(OC(C)C)OC(C)C)C)C)(OC(C)C)(OC(C)C)OC(C)C)(=O)c1ccc(c2ccc(S3(=[O][Ti](O[N]4[Ti](O[Ti](O[Ti](O[Ti](OC(C)C)(ON=C(C=4C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)(O3)OC(C)C)(OC(C)C)(OC(C)C)OC(C)C)=O)cc2)cc1)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	13.1346 ± 0.0004 Å
b	23.0388 ± 0.001 Å
c	24.02 ± 0.0011 Å
α	63.957 ± 0.004°
β	78.283 ± 0.003°
γ	82.357 ± 0.003°
Cell volume	6386.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2051
Residual factor for significantly intense reflections	0.1219
Weighted residual factors for significantly intense reflections	0.3269
Weighted residual factors for all reflections included in the refinement	0.4041
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
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.	1551221.cif
215695	2019-06-05	cif/ Adding structures of 1551215, 1551216, 1551217, 1551218, 1551219, 1551220, 1551221, 1551222 via cif-deposit CGI script.	1551221.cif