Crystallography Open Database

Information card for entry 4103561

Preview

Coordinates	4103561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H53 N5 Ni Sc3
Calculated formula	C126 H53 N5 Ni Sc3
Title of publication	Planar Quinary Cluster inside a Fullerene Cage: Synthesis and Structural Characterizations of Sc3NC@C80-Ih
Authors of publication	Tai-Shan Wang; Lai Feng; Jing-Yi Wu; Wei Xu; Jun-Feng Xiang; Kai Tan; Yi-Han Ma; Jun-Peng Zheng; Li Jiang; Xin Lu; Chun-Ying Shu; Chun-Ru Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	16362 - 16364
a	25.306 Å
b	15.147 Å
c	19.763 Å
α	90°
β	95.27°
γ	90°
Cell volume	7543.33 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1498
Residual factor for significantly intense reflections	0.1436
Weighted residual factors for significantly intense reflections	0.4338
Weighted residual factors for all reflections included in the refinement	0.442
Goodness-of-fit parameter for all reflections included in the refinement	1.905
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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