Crystallography Open Database

Information card for entry 1505747

Preview

Coordinates	1505747.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Endohedral metallofullerene
Formula	C89 H8 Sc3
Calculated formula	C65.65 H5.4 Sc1.959
Title of publication	High-resolution analysis of (Sc3C2)@ C80 metallofullerene by third generation synchrotron radiation X-ray powder diffraction.
Authors of publication	Nishibori, Eiji; Terauchi, Ikuya; Sakata, Makoto; Takata, Masaki; Ito, Yasuhiro; Sugai, Toshiki; Shinohara, Hisanori
Journal of publication	The journal of physical chemistry. B
Year of publication	2006
Journal volume	110
Journal issue	39
Pages of publication	19215 - 19219
a	18.1948 ± 0.0002 Å
b	11.14953 ± 0.00009 Å
c	11.13725 ± 0.00009 Å
α	90°
β	107.733 ± 0.002°
γ	90°
Cell volume	2151.99 ± 0.04 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	3
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor R(I) for significantly intense reflections	0.0436
Method of determination	powder diffraction
Diffraction radiation wavelength	1.00123 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505747.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505747.cif
47696	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505747 via cif-deposit CGI script.	1505747.cif