Crystallography Open Database

Information card for entry 4111327

Preview

Coordinates	4111327.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tb3N@C80(D5h).NiOEP.2benzene
Formula	C128 H56 N5 Ni Tb3
Calculated formula	C130 H56 N5 Ni Tb2.9992
Title of publication	Isolation and Structural Characterization of a Family of Endohedral Fullerenes Including the Large, Chiral Cage Fullerenes Tb3N@C88 and Tb3N@C86 as well as the Ih and D5h Isomers of Tb3N@C80
Authors of publication	Tianming Zuo; Christine M. Beavers; James C. Duchamp; Anne Campbell; Harry C. Dorn; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2035 - 2043
a	25.2505 ± 0.0007 Å
b	15.1262 ± 0.0004 Å
c	19.7335 ± 0.0005 Å
α	90°
β	95.438 ± 0.003°
γ	90°
Cell volume	7503.2 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0972
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.2183
Weighted residual factors for all reflections included in the refinement	0.2343
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178884 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/13.	4111327.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111327.cif
60852	2012-06-18	cif/ Adding structures of 4111327 via cif-deposit CGI script.	4111327.cif