Crystallography Open Database

Information card for entry 4133769

Preview

Coordinates	4133769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H53 N4 Ni S2 U1.92
Calculated formula	C126 H53 N4 Ni S2 U1.9249
Title of publication	Diuranium(IV) Carbide Cluster U<sub>2</sub>C<sub>2</sub> Stabilized Inside Fullerene Cages.
Authors of publication	Zhuang, Jiaxin; Abella, Laura; Sergentu, Dumitru-Claudiu; Yao, Yang-Rong; Jin, Meihe; Yang, Wei; Zhang, Xingxing; Li, Xiaomeng; Zhang, Duo; Zhao, Yiming; Li, Xiaohong; Wang, Shuao; Echegoyen, Luis; Autschbach, Jochen; Chen, Ning
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	51
Pages of publication	20249 - 20260
a	17.6747 ± 0.0015 Å
b	16.8738 ± 0.0011 Å
c	26.3272 ± 0.0015 Å
α	90°
β	106.042 ± 0.007°
γ	90°
Cell volume	7546.1 ± 1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	112.99 K
Number of distinct elements	6
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	0.0772
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.2025
Weighted residual factors for all reflections included in the refinement	0.2055
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
246552 (current)	2020-01-04	cif/ Updating files of 4133768, 4133769 Original log message: Adding full bibliography for 4133768--4133769.cif.	4133769.cif
245114	2019-12-14	cif/ Adding structures of 4133769 via cif-deposit CGI script.	4133769.cif