Crystallography Open Database

Information card for entry 4349477

Preview

Coordinates	4349477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H105 Er O28 Ti8
Calculated formula	C42 H105 Er O28 Ti8
SMILES	[Er]1234567[O]8([Ti]9([O]1CC)([O]14[Ti]48([O]7[Ti]78%10([O]%116[Ti]6%12([O]2([Ti]%11([O]3CC)([O]6CC)(OCC)OCC)CC)([O]5[Ti]231(OCC)[O]([Ti]1(O4)([O]73[Ti](O%12)([O]2CC)([O]8CC)([O]1CC)OCC)([O]%10CC)OCC)CC)OCC)OCC)([O]9CC)OCC)(OCC)OCC)CC
Title of publication	An integrated electrochromic supercapacitor based on nanostructured Er-containing titania using an Er(iii)-doped polyoxotitanate cage
Authors of publication	Lv, Yaokang; Du, Weishi; Ren, Yan; Cai, Zhiwei; Yu, Kuai; Zhang, Cheng; Chen, Zuofeng; Wright, Dominic S.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	9
Pages of publication	1119
a	12.7613 ± 0.0011 Å
b	13.6635 ± 0.0012 Å
c	22.0141 ± 0.0017 Å
α	98.633 ± 0.003°
β	95.552 ± 0.003°
γ	108.856 ± 0.002°
Cell volume	3547.8 ± 0.5 Å³
Cell temperature	199 ± 2 K
Ambient diffraction temperature	199 ± 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	0.0757
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
234805 (current)	2019-11-23	cif/ Adding structures of 4349477 via cif-deposit CGI script.	4349477.cif