Crystallography Open Database

Information card for entry 4109838

Preview

Coordinates	4109838.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sc3N@C78[D3h(78:5)](CH2N(C(C6H5)3)CH2)
Formula	C114 H34 N2 Sc3
Calculated formula	C114 H34 N2 Sc3
Title of publication	Sc3N@C78: Encapsulated Cluster Regiocontrol of Adduct Docking on an Ellipsoidal Metallofullerene Sphere
Authors of publication	Ting Cai; Liaosa Xu; Harry W. Gibson; Harry C. Dorn; Christopher J. Chancellor; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10795 - 10800
a	10.923 ± 0.002 Å
b	16.311 ± 0.003 Å
c	18.734 ± 0.003 Å
α	75.545 ± 0.002°
β	76.371 ± 0.002°
γ	77.167 ± 0.002°
Cell volume	3093.4 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.1802
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	0.816
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
178844 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98.	4109838.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109838.cif
58616	2012-05-29	cif/ Adding structures of 4109838 via cif-deposit CGI script.	4109838.cif