Crystallography Open Database

Information card for entry 7112569

Preview

Coordinates	7112569.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 B F3 O2 P
Calculated formula	C21 H19 B F3 O2 P
SMILES	[P+](c1c(cccc1)[B](F)(F)F)(c1ccccc1)(CCC(=O)O)c1ccccc1
Title of publication	Harvesting 18F-fluoride ions in water via direct 18F–19F isotopic exchange: radiofluorination of zwitterionic aryltrifluoroborates and in vivo stability studies
Authors of publication	Li, Zibo; Chansaenpak, Kantapat; Liu, Shuanglong; Wade, Casey R.; Conti, Peter S.; Gabbaï, François P.
Journal of publication	MedChemComm
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	1305
a	9.163 ± 0.01 Å
b	12.426 ± 0.014 Å
c	17.335 ± 0.019 Å
α	90°
β	100.483 ± 0.018°
γ	90°
Cell volume	1941 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1446
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.2502
Weighted residual factors for all reflections included in the refinement	0.2884
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112569.cif
180239	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112569.cif
111087	2014-04-20	cif/ Adding structures of 7112568, 7112569 via cif-deposit CGI script.	7112569.cif