Crystallography Open Database

Information card for entry 7248142

Preview

Coordinates	7248142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85 H8 F24 O3
Calculated formula	C78 F24 O3
SMILES	O=C1c2c3Oc4c5C(=O)c6c7c1c1C8(c2c2c9c3c3c4c4c%10c5C5(c6c6c%11c7c7c1c1c8c8C2(c2c9c9c3c3c4c4C%10(c%10c5c6c5c6c%11c7c7c1c1c8C8(c2c2c9c3c3c4C4(c%10c5C5(c6c7C1(c1c8c2c3c4c51)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	Oxidative cage opening in the C<sub>70</sub> fullerene facilitated by preceding trifluoromethylation.
Authors of publication	Gracheva, Sofia V.; Tamm, Nadezhda B.; Lyssenko, Konstantin A.; Ioffe, Ilya N.; Lukonina, Natalia S.; Goryunkov, Alexey A.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2024
Journal volume	26
Journal issue	10
Pages of publication	8038 - 8042
a	11.2201 ± 0.0004 Å
b	22.3582 ± 0.0008 Å
c	21.7383 ± 0.0008 Å
α	90°
β	101.343 ± 0.0012°
γ	90°
Cell volume	5346.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1234
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1591
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291063 (current)	2024-04-05	cif/ Updating files of 7248142, 7248143 Original log message: Adding full bibliography for 7248142--7248143.cif.	7248142.cif
289826	2024-02-15	cif/ Adding structures of 7248142, 7248143 via cif-deposit CGI script.	7248142.cif