Crystallography Open Database

Information card for entry 1559998

Preview

Coordinates	1559998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H53 N5 Ni S2 U2
Calculated formula	C126 H53 N5 Ni S2 U2
Title of publication	U<sub>2</sub>N@<i>I</i> <sub>h</sub>(7)-C<sub>80</sub>: fullerene cage encapsulating an unsymmetrical U(iv)[double bond, length as m-dash]N[double bond, length as m-dash]U(v) cluster.
Authors of publication	Li, Xiaomeng; Roselló, Yannick; Yao, Yang-Rong; Zhuang, Jiaxin; Zhang, Xingxing; Rodríguez-Fortea, Antonio; de Graaf, Coen; Echegoyen, Luis; Poblet, Josep M.; Chen, Ning
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	1
Pages of publication	282 - 292
a	17.6663 ± 0.0002 Å
b	16.9578 ± 0.0002 Å
c	26.7308 ± 0.0003 Å
α	90°
β	106.76°
γ	90°
Cell volume	7667.88 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0393
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.77484 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267047 (current)	2021-07-05	cif/ Updating files of 1559998 Original log message: Adding full bibliography for 1559998.cif.	1559998.cif
260847	2021-01-08	cif/ Adding structures of 1559998 via cif-deposit CGI script.	1559998.cif