Crystallography Open Database

Information card for entry 1507419

Preview

Coordinates	1507419.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sc3N@C78.Co(OEP).1.5benzene.0.3CHCl3
Formula	C123.3 H53.3 Cl0.9 Co N5 Sc3
Calculated formula	C123.3 H53.3 Cl0.9 Co N5 Sc3
Title of publication	Bonding within the Endohedral Fullerenes Sc3N@C78and Sc3N@C80as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3)
Authors of publication	Campanera, Josep M.; Bo, Carles; Olmstead, Marilyn M.; Balch, Alan L.; Poblet, Josep M.
Journal of publication	The Journal of Physical Chemistry A
Year of publication	2002
Journal volume	106
Journal issue	51
Pages of publication	12356
a	25.124 ± 0.002 Å
b	14.94 ± 0.0013 Å
c	19.533 ± 0.002 Å
α	90°
β	93.72 ± 0.002°
γ	90°
Cell volume	7316.3 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.1041
Residual factor for significantly intense reflections	0.0977
Weighted residual factors for significantly intense reflections	0.2588
Weighted residual factors for all reflections included in the refinement	0.2647
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	high-intensityx-raybeam
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507419.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507419.cif
53954	2012-04-20	cif/ Adding structures of 1507419 via cif-deposit CGI script.	1507419.cif