Crystallography Open Database

Information card for entry 1567902

Preview

Coordinates	1567902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H56 N4 Ni Th
Calculated formula	C132 H56 N4 Ni Th1.001
Title of publication	ThC<sub>2</sub>@C<sub>82</sub> <i>versus</i> Th@C<sub>84</sub>: unexpected formation of triangular thorium carbide cluster inside fullerenes.
Authors of publication	Shen, Yi; Yu, Xiaojuan; Meng, Qingyu; Yao, Yang-Rong; Autschbach, Jochen; Chen, Ning
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	44
Pages of publication	12980 - 12986
a	25.261 ± 0.002 Å
b	14.9722 ± 0.0011 Å
c	19.9879 ± 0.0017 Å
α	90°
β	94.646 ± 0.004°
γ	90°
Cell volume	7534.8 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0914
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.2098
Weighted residual factors for all reflections included in the refinement	0.223
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
280163 (current)	2023-01-06	cif/ Updating files of 1567901, 1567902 Original log message: Adding full bibliography for 1567901--1567902.cif.	1567902.cif
278943	2022-11-05	cif/ Adding structures of 1567901, 1567902 via cif-deposit CGI script.	1567902.cif