Crystallography Open Database

Information card for entry 7049019

Preview

Coordinates	7049019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H12 B F24 Na
Calculated formula	C32 H12 B F24 Na
SMILES	c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Na+]
Title of publication	Solvent-free anhydrous Li+, Na+ and K+ salts of [B(3,5-(CF3)2C6H3)4]−, [BArF4]−. Improved synthesis and solid-state structures
Authors of publication	Martínez-Martínez, Antonio J.; Weller, Andrew S.
Journal of publication	Dalton Transactions
Year of publication	2019
a	13.3508 ± 0.0002 Å
b	13.3508 ± 0.0002 Å
c	9.3819 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1672.27 ± 0.05 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	5
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1541
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
287753 (current)	2023-11-23	Fixing Z values and formulae	7049019.cif
213648	2019-02-15	cif/ Adding structures of 7049017, 7049018, 7049019 via cif-deposit CGI script.	7049019.cif