Crystallography Open Database

Information card for entry 7226803

Preview

Coordinates	7226803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 Cl6 N4 O6 Ti2
Calculated formula	C28 H42 Cl6 N4 O6 Ti2
SMILES	c1n2c(ccc1)=[N]1[Ti]3(OC(C2)(C)C)([O](C(C1)(C)C)[Ti]12([N](=c4ccccn4CC(C)(C)O1)CC([O]32)(C)C)=O)=O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Facile synthesis of a dimeric titanium(iv) complex with terminal TiO moieties and its application as a catalyst for the cycloaddition reaction of CO2to epoxides
Authors of publication	Kim, Hyejin; Choi, Sung Ho; Ahn, Duseong; Kim, Yoseph; Ryu, Ji Yeon; Lee, Junseong; Kim, Youngjo
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	100
Pages of publication	97800
a	9.597 ± 0.0003 Å
b	19.6755 ± 0.0006 Å
c	9.9008 ± 0.0003 Å
α	90°
β	105.588 ± 0.002°
γ	90°
Cell volume	1800.76 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
187336 (current)	2016-10-14	cif/ Adding structures of 7226801, 7226802, 7226803 via cif-deposit CGI script.	7226803.cif