Crystallography Open Database

Information card for entry 4107185

Preview

Coordinates	4107185.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sc2C2@Cs(6)-C82Triphenyle
Chemical name	Sc2C2@Cs(6)-C82Triphenylemethyl pyrrolidine
Formula	C117.5 H44 N Sc2
Calculated formula	C117.508 H44 N Sc2.0002
Title of publication	Structural Elucidation and Regioselective Functionalization of An Unexplored Carbide Cluster Metallofullerene Sc2C2@Cs(6)-C82
Authors of publication	Xing Lu; Koji Nakajima; Yuko Iiduka; Hidefumi Nikawa; Naomi Mizorogi; Zdenek Slanina; Takahiro Tsuchiya; Shigeru Nagase; Takeshi Akasaka
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	19553 - 19558
a	11.048 ± 0.004 Å
b	16.791 ± 0.006 Å
c	19.079 ± 0.007 Å
α	71.951 ± 0.005°
β	73.731 ± 0.005°
γ	77.086 ± 0.005°
Cell volume	3194 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1589
Residual factor for significantly intense reflections	0.0935
Weighted residual factors for significantly intense reflections	0.2089
Weighted residual factors for all reflections included in the refinement	0.2478
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107185.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107185.cif
54836	2012-04-29	cif/ Adding structures of 4107185 via cif-deposit CGI script.	4107185.cif