Crystallography Open Database

Information card for entry 7250552

Preview

Coordinates	7250552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H56.58 B F18 N11 O12.29 S6
Calculated formula	C45.9998 H56.58 B F17.9994 N10.9999 O12.2896 S5.9998
Title of publication	Salts of boronium (+3) ions with unprecedented hydrolytic stability. Design, synthesis, single-crystal X-ray structures, electrochemistry, and thermophysical properties
Authors of publication	Crowley, Margaret E.; Stachurski, Christopher D.; Davis, James H.; Zeller, Matthias; Merchant, Gabriel A.; Salter, E. A.; Wierzbicki, A.; O'Brien, Richard A.; Trulove, Paul C.; Durkin, David P.
Journal of publication	RSC Advances
Year of publication	2025
Journal volume	15
Journal issue	25
Pages of publication	19947 - 19953
a	17.2248 ± 0.0008 Å
b	13.2729 ± 0.0006 Å
c	27.7992 ± 0.001 Å
α	90°
β	90.267 ± 0.002°
γ	90°
Cell volume	6355.5 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0637
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
300066 (current)	2025-06-13	cif/ Adding structures of 7250552, 7250553, 7250554, 7250555 via cif-deposit CGI script.	7250552.cif