Crystallography Open Database

Information card for entry 7115695

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Coordinates	7115695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C194 H156 N O24 Sc3
Calculated formula	C194 H156 N O24 Sc3
Title of publication	Hemicarceplex formation allows ready identification of the isomers of the metallofullerene Sc3N@C80 using 1H and 13C NMR spectroscopy
Authors of publication	Min-Yen Ku; Shing-Jong Huang; Shou-Ling Huang; Yi-Hung Liu; Chien-Chen Lai; Shie-Ming Peng; Sheng-Hsien Chiu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	11709
a	17.8883 ± 0.0003 Å
b	18.2158 ± 0.0003 Å
c	28.6383 ± 0.0003 Å
α	72.268 ± 0.001°
β	88.036 ± 0.001°
γ	63.205 ± 0.002°
Cell volume	7875.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1749
Residual factor for significantly intense reflections	0.1337
Weighted residual factors for significantly intense reflections	0.3022
Weighted residual factors for all reflections included in the refinement	0.3244
Goodness-of-fit parameter for all reflections included in the refinement	0.794
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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