Crystallography Open Database

Information card for entry 7046039

Preview

Coordinates	7046039.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trifluoromethyl [76]fullerene
Formula	C104 H16 F42
Calculated formula	C104 H8 F42
Title of publication	Chlorination-promoted skeletal transformation of IPR C<sub>76</sub> discovered via trifluoromethylation under the formation of non-IPR C<sub>76</sub>(CF<sub>3</sub>)<sub>n</sub>F<sub>m</sub>.
Authors of publication	Tamm, Nadezhda B.; Brotsman, Victor A.; Markov, Vitaliy Yu; Kemnitz, Erhard; Troyanov, Sergey I.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	20
Pages of publication	6898 - 6902
a	12.5151 ± 0.0005 Å
b	15.2489 ± 0.0008 Å
c	21.081 ± 0.0007 Å
α	103.081 ± 0.002°
β	98.872 ± 0.004°
γ	106.795 ± 0.005°
Cell volume	3646 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1476
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.895 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
229704 (current)	2019-11-17	cif/ Updating files of 7046039, 7046040, 7046041, 7046042, 7046043 Original log message: Adding full bibliography for 7046039--7046043.cif.	7046039.cif
207352	2018-04-16	cif/ Adding structures of 7046039, 7046040, 7046041, 7046042, 7046043 via cif-deposit CGI script.	7046039.cif