Crystallography Open Database

Information card for entry 4324910

Preview

Coordinates	4324910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H7 F42 N Sc3
Calculated formula	C97 H7 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	15.8238 ± 0.0005 Å
b	19.541 ± 0.0006 Å
c	21.2054 ± 0.0006 Å
α	90°
β	94.252 ± 0.001°
γ	90°
Cell volume	6538.9 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4324910.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324910.cif
43361	2012-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4324910 via cif-deposit CGI script.	4324910.cif