Crystallography Open Database

Information card for entry 4135486

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Coordinates	4135486.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	;Sc3N@C2v(7854)-C70/NiOEP/C6H6/C7H8;
Formula	C116 H55 N5 Ni Sc3
Calculated formula	C116 H52 N5 Ni Sc3
Title of publication	Caught in Phase Transition: Snapshot of the Metallofullerene Sc3N@C70 Rotation in the Crystal
Authors of publication	Hao, Yajuan; Wang, Yaofeng; Dubrovin, Vasilii; Avdoshenko, Stanislav M.; Popov, Alexey A.; Liu, Fupin
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	25.67 ± 0.005 Å
b	16.53 ± 0.003 Å
c	17.42 ± 0.004 Å
α	90°
β	105.99 ± 0.03°
γ	90°
Cell volume	7106 ± 3 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 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	0.1278
Residual factor for significantly intense reflections	0.098
Weighted residual factors for significantly intense reflections	0.3036
Weighted residual factors for all reflections included in the refinement	0.3479
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.7999 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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