Crystallography Open Database

Information card for entry 4348173

Preview

Coordinates	4348173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H112 O32 Ti12
Calculated formula	C48 H112 O32 Ti12
SMILES	C(C)(C)O[Ti]1234[O](C(C)C)[Ti]567([O]1[Ti]1([O]2C(C)C)(OC(C)C)(O5)[O]2[Ti]58([O]9[Ti]%10%11%12([O]%13[Ti]%14%15(OC(C)C)([O](C(C)C)[Ti]%16%13(OC(C)C)(O%10)[O]%10[Ti]%13([O]6[Ti]6([O]1[Ti]2(OC(C)C)([O]5%12)[O]%146)(OC(C)C)[O]%15%13)(OC(C)C)[O]7[Ti]1%10([O]%16[Ti]9(OC(C)C)([O]31)[O]48)OC(C)C)[O]%11C(C)C)OC(C)C)OC(C)C)OC(C)C
Title of publication	Effects of Substitutional Dopants on the Photoresponse of a Polyoxotitanate Cluster.
Authors of publication	Hu, Junyi; Zhan, Lijie; Zhang, Guanyun; Zhang, Qun; Du, Lin; Tung, Chen-Ho; Wang, Yifeng
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	17
Pages of publication	8493 - 8501
a	13.049 ± 0.004 Å
b	20.954 ± 0.007 Å
c	16.953 ± 0.004 Å
α	90°
β	121.536 ± 0.017°
γ	90°
Cell volume	3951 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1594
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.2332
Weighted residual factors for all reflections included in the refinement	0.292
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
232810 (current)	2019-11-23	cif/ Adding structures of 4348173, 4348174, 4348175, 4348176, 4348177, 4348178, 4348179, 4348180, 4348181, 4348182, 4348183, 4348184, 4348185, 4348186, 4348187, 4348188, 4348189 via cif-deposit CGI script.	4348173.cif