Crystallography Open Database

Information card for entry 7229174

Preview

Coordinates	7229174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Cl2 N2 O2 Ti
Calculated formula	C16 H18 Cl2 N2 O2 Ti
SMILES	[Ti]1([n]2c3c4c(ccc[n]14)ccc3ccc2)(Cl)(Cl)(OCC)OCC
Title of publication	Ti(Phen)(OC2H5)2Cl2: a highly efficient pre-catalyst for selective oxidation of organic sulfides to sulfoxides by hydrogen peroxide
Authors of publication	Wu, Rong-Hui; Wu, Jing; Yu, Ming-Xin; Zhu, Long-Guan
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	70
Pages of publication	44259
a	9.0551 ± 0.0007 Å
b	9.1409 ± 0.0007 Å
c	11.4606 ± 0.0008 Å
α	105.286 ± 0.007°
β	90.508 ± 0.006°
γ	104.462 ± 0.007°
Cell volume	883.22 ± 0.12 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	0.1025
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
200919 (current)	2017-09-15	cif/ Adding structures of 7229174 via cif-deposit CGI script.	7229174.cif