Crystallography Open Database

Information card for entry 4124771

Preview

Coordinates	4124771.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ScV2N@Ih(7)-C80/Ni(OEP)/2benzene;
Formula	C128.5 H56 N5 Ni Sc V2
Calculated formula	C128.552 H56 N5 Ni Sc V2
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	25.2821 ± 0.0015 Å
b	15.1254 ± 0.001 Å
c	19.7824 ± 0.0016 Å
α	90°
β	94.822 ± 0.006°
γ	90°
Cell volume	7538.1 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 ± 0.02 K
Number of distinct elements	6
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	0.1369
Residual factor for significantly intense reflections	0.1234
Weighted residual factors for significantly intense reflections	0.3252
Weighted residual factors for all reflections included in the refinement	0.3402
Goodness-of-fit parameter for all reflections included in the refinement	1.339
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4124771.cif
171824	2016-01-01	cif/ Adding structures of 4124771 via cif-deposit CGI script.	4124771.cif