Crystallography Open Database

Information card for entry 7117552

Preview

Coordinates	7117552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H8 B F3 N2
Calculated formula	C5 H8 B F3 N2
SMILES	[B](=C1N(C)C=CN1C)(F)(F)F
Title of publication	[^18^F]‒NHC‒BF~3~ adducts as water stable radio-prosthetic groups for PET imaging
Authors of publication	Chansaenpak, Kantapat; Wang, Mengzhe; Wu, Zhanhong; Zaman, Rehmat; Li, Zibo; Gabbaï, François P
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2015
Journal volume	51
Journal issue	62
Pages of publication	12439 - 12442
a	7.169 ± 0.002 Å
b	6.8769 ± 0.0019 Å
c	7.474 ± 0.002 Å
α	90°
β	105.675 ± 0.003°
γ	90°
Cell volume	354.77 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
209685 (current)	2018-08-14	cif/7/11/ Updating bibliography in entries 7117552-7117554, 7117630-7117632. Marking entries 7117630-7117632 as duplicates of entries 7117552-7117554.	7117552.cif
176428	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	7117552.cif
152964	2015-08-06	cif/ Adding structures of 7117552, 7117553, 7117554 via cif-deposit CGI script.	7117552.cif