Crystallography Open Database

Information card for entry 4324913

Preview

Coordinates	4324913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H8 F42 N Sc3
Calculated formula	C101 H8 F42 N Sc3
Title of publication	Synthesis, Isolation, and Addition Patterns of Trifluoromethylated D5h and Ih Isomers of Sc3N@C80: Sc3N@D5h-C80(CF3)18 and Sc3N@Ih-C80(CF3)14
Authors of publication	Shangfeng Yang; Chuanbao Chen; Mingzhi Jiao; Nadezhda B. Tamm; Maria A. Lanskikh; Erhard Kemnitz; Sergey I. Troyanov
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	3766 - 3771
a	13.0904 ± 0.0004 Å
b	26.1495 ± 0.0007 Å
c	19.884 ± 0.0008 Å
α	90°
β	96.226 ± 0.001°
γ	90°
Cell volume	6766.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1714
Weighted residual factors for all reflections included in the refinement	0.1833
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.905 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179352 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/49.	4324913.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324913.cif
43364	2012-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4324913 via cif-deposit CGI script.	4324913.cif