Crystallography Open Database

Information card for entry 1567901

Preview

Coordinates	1567901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H56 N4 Ni Th
Calculated formula	C132 H56 N4 Ni Th0.999
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	25.3169 ± 0.0018 Å
b	15.0051 ± 0.0011 Å
c	19.9071 ± 0.0015 Å
α	90°
β	94.325 ± 0.003°
γ	90°
Cell volume	7540.8 ± 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	0.0782
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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