Crystallography Open Database

Information card for entry 1551222

Preview

Coordinates	1551222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H198 N4 O46 Ti12
Calculated formula	C90 H180 N4 O44 Ti12
SMILES	C(C)(C)[O]1[Ti]23(OC(C)C)(OC(C)C)O[N]4=C(C)C(C)=[N]5O[Ti]67(OC(C)C)(OC(C)C)[O]=C8[O]9[Ti]%10%11([O]6C(C)C)(OC(C)C)[O]6[Ti]1(OC(C)C)(O[Ti]9([O]%10C(C)C)(OC(C)C)OC(C)C)[O]2[Ti]456([O]7%11)(OC(C)C)[O]=C(O3)c1c8cc2C3=[O][Ti]45(OC(C)C)(OC(C)C)[O](C(C)C)[Ti]67(OC(C)C)[O]5[Ti]589(O3)(OC(C)C)[N](=C(C(=[N]5O4)C)C)O[Ti]34(OC(C)C)(OC(C)C)[O]=C(c2c1)[O]1[Ti]([O]68)([O]93)([O]4C(C)C)(OC(C)C)[O](C(C)C)[Ti]1(OC(C)C)(OC(C)C)O7
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	14.7714 ± 0.0007 Å
b	15.112 ± 0.0007 Å
c	16.858 ± 0.0007 Å
α	93.516 ± 0.004°
β	111.982 ± 0.004°
γ	100.404 ± 0.004°
Cell volume	3397.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1663
Residual factor for significantly intense reflections	0.1115
Weighted residual factors for significantly intense reflections	0.3081
Weighted residual factors for all reflections included in the refinement	0.3594
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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.	1551222.cif
215695	2019-06-05	cif/ Adding structures of 1551215, 1551216, 1551217, 1551218, 1551219, 1551220, 1551221, 1551222 via cif-deposit CGI script.	1551222.cif