Crystallography Open Database

Information card for entry 2214398

Preview

Coordinates	2214398.cif
Structure factors	2214398.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	1,6,11,18,24,27,33,51,54,60-Decakis(trifluoromethyl)- 1,6,11,18,24,27,33,51,54,60-decahydro(C~60~-I~h~)[5,6]fullerene
Formula	C70 F30
Calculated formula	C70 F30
SMILES	C12(c3c4C5=C1C1(C6=C7C2=C2C8(c3c3c9c4c4c%10C5(c5c1c1c6c6C%11(C7=C2C2(c7c8c3c3C8C9(c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3C=8C4(C4=C9C5(c1c1c6c2c3C41C(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	1,6,11,18,24,27,33,51,54,60-Decakis(trifluoromethyl)-1,6,11,18,24,27,33,51,54,60-decahydro(C~60~-<i>I</i>~<i>h~</i>)[5,6]fullerene
Authors of publication	Shustova, Natalia B.; Peryshkov, Dimitry V.; Popov, Alexey A.; Boltalina, Olga V.; Strauss, Steven H.
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	7
Pages of publication	o3129 - o3129
a	11.0257 ± 0.0004 Å
b	11.4172 ± 0.0004 Å
c	20.4527 ± 0.0007 Å
α	82.369 ± 0.002°
β	77.01 ± 0.002°
γ	65.543 ± 0.002°
Cell volume	2281.36 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.105
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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