Crystallography Open Database

Information card for entry 1548378

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Structure parameters

Formula	C60 H33 B Cl6 F24 N2
Calculated formula	C60 H33 B Cl6 F24 N2
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[nH+]1c2c(cc3c1cccc3)cccc2.n1c2c(cc3c1cccc3)cccc2
Title of publication	NMR Study of Solvation Effect on the Geometry of Proton-Bound Homodimers of Increasing Size.
Authors of publication	Gurinov, Andrei A.; Denisov, Gleb S.; Borissova, Alexandra O.; Goloveshkin, Alexander S.; Greindl, Julian; Limbach, Hans-Heinrich; Shenderovich, Ilya G.
Journal of publication	The journal of physical chemistry. A
Year of publication	2017
Journal volume	121
Journal issue	45
Pages of publication	8697 - 8705
a	23.4747 ± 0.0014 Å
b	18.168 ± 0.001 Å
c	17.265 ± 0.0018 Å
α	90°
β	124.479 ± 0.001°
γ	90°
Cell volume	6069.8 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1883
Weighted residual factors for all reflections included in the refinement	0.2147
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548378.cif
203945	2017-12-05	cif/ Adding structures of 1548378 via cif-deposit CGI script.	1548378.cif