Crystallography Open Database

Information card for entry 4113128

Preview

Coordinates	4113128.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ba@C74
Chemical name	endohedral Barium fullerene [74]
Formula	C122 H56 Ba Co N4
Calculated formula	C122 Ba Co N4
Title of publication	The Structure of Ba@C74
Authors of publication	Andreas Reich; Martin Panthöfer; Hartwig Modrow; Ulrich Wedig; Martin Jansen
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14428 - 14434
a	25.169 ± 0.003 Å
b	15.018 ± 0.003 Å
c	19.429 ± 0.004 Å
α	90°
β	93.3 ± 0.02°
γ	90°
Cell volume	7332 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.265
Residual factor for significantly intense reflections	0.1309
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1862
Goodness-of-fit parameter for significantly intense reflections	2.93
Goodness-of-fit parameter for all reflections included in the refinement	2.44
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.643 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	4113128.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113128.cif
65549	2012-09-05	cif/ Adding structures of 4113128 via cif-deposit CGI script.	4113128.cif