Crystallography Open Database

Information card for entry 7058086

Preview

Coordinates	7058086.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	no
Chemical name	salt of negatively charged dimer of C70(CF3)10 with potassium cryptand[2.2.2], hexane/o-dichlorobenzene solvate
Formula	C103.46 H46.77 Cl0.4 F30 K N2 O6
Calculated formula	C103.46 H46.77 Cl0.394 F30 K N2 O6
Title of publication	Negatively charged singly-bonded dimers of C1-[C70(CF3)10] and bare C70 fullerene
Authors of publication	Konarev, Dmitri V.; Khasanov, Salavat S.; Goryunkov, Alexey A.; Troyanov, Sergey I.; Brotsman, Victor A.; Ioffe, Ilya N.; Lyubovskaya, Rimma N.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	6
Pages of publication	2726
a	19.095 ± 0.0007 Å
b	21.5607 ± 0.0009 Å
c	19.4136 ± 0.0006 Å
α	90°
β	92.127 ± 0.003°
γ	90°
Cell volume	7987.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1154
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.19
Weighted residual factors for all reflections included in the refinement	0.2082
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224824 (current)	2019-11-08	cif/ Updating files of 7058085, 7058086, 7058087 Original log message: Adding full bibliography for 7058085--7058087.cif.	7058086.cif
212981	2019-01-11	cif/ Adding structures of 7058085, 7058086, 7058087 via cif-deposit CGI script.	7058086.cif