Crystallography Open Database

Information card for entry 4347806

Preview

Coordinates	4347806.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sc3N@C80PNO
Formula	C90.5 H9 Cl2 N2 O4 S Sc3
Calculated formula	C90.5 H9 Cl2 N2 O4 S Sc3
Title of publication	Regioselective Synthesis and Crystallographic Characterization of Isoxazoline-Ring-Fused Derivatives of Sc3N@Ih-C80 and C60.
Authors of publication	Bao, Lipiao; Chen, Muqing; Shen, Wangqiang; Pan, Changwang; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Balch, Alan L.; Akasaka, Takeshi; Lu, Xing
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	9
Pages of publication	4075 - 4077
a	24.9451 ± 0.001 Å
b	24.9451 ± 0.001 Å
c	15.7646 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	9809.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.201
Residual factor for significantly intense reflections	0.1928
Weighted residual factors for significantly intense reflections	0.5896
Weighted residual factors for all reflections included in the refinement	0.5993
Goodness-of-fit parameter for all reflections included in the refinement	3.367
Diffraction radiation wavelength	0.7749 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
232513 (current)	2019-11-23	cif/ Adding structures of 4347806 via cif-deposit CGI script.	4347806.cif