Crystallography Open Database

Information card for entry 4126150

Preview

Coordinates	4126150.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	La2c2@C2-C98 3CS2
Chemical name	La2c2@C2-C98 3CS2
Formula	C103 La2 S6
Calculated formula	C103 La1.9996 S6
Title of publication	Stabilization of Giant Fullerenes C2(41)-C90, D3(85)-C92, C1(132)-C94, C2(157)-C96, and C1(175)-C98 by Encapsulation of a Large La2C2 Cluster: The Importance of Cluster-Cage Matching.
Authors of publication	Zhao, Shasha; Zhao, Pei; Cai, Wenting; Bao, Lipiao; Chen, Muqing; Xie, Yunpeng; Zhao, Xiang; Lu, Xing
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	13
Pages of publication	4724 - 4728
a	15.119 ± 0.002 Å
b	20.012 ± 0.003 Å
c	17.444 ± 0.003 Å
α	90°
β	96.09 ± 0.004°
γ	90°
Cell volume	5248.1 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0909
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.2152
Weighted residual factors for all reflections included in the refinement	0.2252
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
197284 (current)	2017-06-04	cif/ Adding structures of 4126150 via cif-deposit CGI script.	4126150.cif