Crystallography Open Database

Information card for entry 7100906

Preview

Coordinates	7100906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 F36
Calculated formula	C82 F36
SMILES	FC(F)(F)C12C3c4c5C6(C7=C8C9(c5c5C%10(C%11=C9C9=C8C8(c%12c7c7C(C=36)(c3c2c2c6c1c1c4c5C4(c5c%10c%10c%11c%11C9(c9c8c8c%12c%12c7c3c3c2c2c7c6c(c14)C1(c5c4c%10c5c%11c9c6c8c8c%12C3(c2c2C8(c6c5C4(c2c71)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
Title of publication	Preparation, crystallographic characterization and theoretical study of two isomers of C70(CF3)12
Authors of publication	Sergey Troyanov; Stanislav M. Avdoshenko; Anton Dimitrov; Alexey A. Goryunkov; Daria V. Ignateva; Iiya N. Ioffe; Erhard Kemnitz; L. N. Sidorov; Nadezhda B. Tamm
Journal of publication	Chemical Communications
Year of publication	2006
a	16.6925 ± 0.0007 Å
b	18.5411 ± 0.0005 Å
c	35.626 ± 0.001 Å
α	90°
β	99.644 ± 0.003°
γ	90°
Cell volume	10870.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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