Crystallography Open Database

Information card for entry 4118381

Preview

Coordinates	4118381.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(5,6)Sc3N@C80N-(4-isopropoxyphenyl)nitrene 0.88 benzene 0.12 CS2
Formula	C94.4 H16.27 N2 O S0.24 Sc3
Calculated formula	C94.395 H16.274 N2 O S0.242 Sc3
Title of publication	Azide Addition to an Endohedral Metallofullerene: Formation of Azafulleroids of Sc3N@Ih-C80
Authors of publication	Tong-Xin Liu; Tao Wei; San-E Zhu; Guan-Wu Wang; Mingzhi Jiao; Shangfeng Yang; Faye L. Bowles; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11956 - 11959
a	14.5387 ± 0.0005 Å
b	17.1238 ± 0.0006 Å
c	38.6297 ± 0.0013 Å
α	90°
β	99.033 ± 0.002°
γ	90°
Cell volume	9497.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
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.	4118381.cif
75906	2013-03-13	cif/ Adding structures of 4118381 via cif-deposit CGI script.	4118381.cif