Crystallography Open Database

Information card for entry 4124770

Preview

Coordinates	4124770.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	VSc2N@Ih(7)-C80/Ni(OEP)/1.67C6H6/0.33CHCl3
Formula	C126.5 H54.5 Cl N4 Ni Sc2 V
Calculated formula	C125.825 H53.7048 Cl1.3764 N5 Ni Sc2 V
Title of publication	Entrapping a Group-VB Transition Metal, Vanadium, within an Endohedral Metallofullerene: VxSc3-xN@Ih-C80 (x = 1, 2).
Authors of publication	Wei, Tao; Wang, Song; Lu, Xing; Tan, Yuanzhi; Huang, Jing; Liu, Fupin; Li, Qunxiang; Xie, Suyuan; Yang, Shangfeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	1
Pages of publication	207 - 214
a	25.273 ± 0.005 Å
b	15.103 ± 0.005 Å
c	19.695 ± 0.005 Å
α	90 ± 0.005°
β	95.233 ± 0.005°
γ	90 ± 0.005°
Cell volume	7486 ± 3 Å³
Cell temperature	121 ± 2 K
Ambient diffraction temperature	121 ± 2 K
Number of distinct elements	7
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	0.1395
Residual factor for significantly intense reflections	0.1194
Weighted residual factors for significantly intense reflections	0.2844
Weighted residual factors for all reflections included in the refinement	0.298
Goodness-of-fit parameter for all reflections included in the refinement	1.444
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
175789 (current)	2016-02-04	cif/ Updating files of 4124770, 4124771 Original log message: Adding full bibliography for 4124770--4124771.cif.	4124770.cif
171823	2016-01-01	cif/ Adding structures of 4124770 via cif-deposit CGI script.	4124770.cif