Crystallography Open Database

Information card for entry 4328500

Preview

Coordinates	4328500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 F60
Calculated formula	C108 F60
SMILES	FC(F)(F)C(F)(F)[C@@]12c3c4c5c6c7c8c9c5c5c%10c%11c9c9c%12c8c8c%13c7c7c%14c6c6c4c1c1c4c6[C@]%14(c6c%14[C@]7(c%13c7c%13c8[C@]%12(c8c%12[C@]9(c%11c9c%11c%10[C@](c35)(c3c2c2[C@]1(c1c5[C@]4(c6c4c6c%14[C@]7(c7c%13c8c8c%10c%12c9c9c%12c%11c3c3c2c1c1c(c54)c2[C@]6(c7c8c2c([C@]%109C(F)(F)C(F)(F)F)c1[C@]%123C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
Title of publication	Capturing C84 Isomers as Chlorides and Pentafluoroethyl Derivatives: C84Cl22 and C84(C2F5)12
Authors of publication	Maria A. Lanskikh; Nadezhda B. Tamm; Lev N. Sidorov; Sergey I. Troyanov
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2719 - 2721
a	13.388 ± 0.001 Å
b	23.356 ± 0.002 Å
c	13.546 ± 0.001 Å
α	90°
β	110.329 ± 0.002°
γ	90°
Cell volume	3971.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2202
Residual factor for significantly intense reflections	0.1034
Weighted residual factors for significantly intense reflections	0.219
Weighted residual factors for all reflections included in the refinement	0.2521
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.905 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179388 (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 4/32/85.	4328500.cif
77478	2013-03-28	cif/ Adding structures of 4328500 via cif-deposit CGI script.	4328500.cif