Crystallography Open Database

Information card for entry 4324912

Preview

Coordinates	4324912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102.5 H10.63 F42 N Sc3
Calculated formula	C102.5 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	13.5691 ± 0.0006 Å
b	15.4401 ± 0.0006 Å
c	18.5318 ± 0.0009 Å
α	73.4 ± 0.008°
β	71.428 ± 0.008°
γ	72.044 ± 0.009°
Cell volume	3424.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1279
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.2153
Weighted residual factors for all reflections included in the refinement	0.2323
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
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.	4324912.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324912.cif
43363	2012-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4324912 via cif-deposit CGI script.	4324912.cif