Crystallography Open Database

Information card for entry 2023152

2023151 << 2023152 >> 2023153

Preview

Coordinates	2023152.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-[1'-(Carboxymethyl)-4,4'-bipyridine-1,1'-diium-1-yl]acetate tetrafluoroborate
Formula	C14 H14 B F4 N2 O4.5
Calculated formula	C14 H13 B F4 N2 O4.5
Title of publication	Crystal structures of 1,1'-bis-(carb-oxy-meth-yl)-4,4'-bipyridinium derivatives.
Authors of publication	Kumagai, Hitoshi; Kawata, Satoshi; Ogihara, Nobuhiro
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	695 - 698
a	7.6794 ± 0.0016 Å
b	20.987 ± 0.004 Å
c	10.0514 ± 0.0019 Å
α	90°
β	95.123 ± 0.003°
γ	90°
Cell volume	1613.5 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0589
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
293987 (current)	2024-08-07	cif/ Updating files of 2023152, 2023153 Original log message: Adding full bibliography for 2023152--2023153.cif.	2023152.cif
292198	2024-06-05	cif/ Adding structures of 2023152, 2023153 via cif-deposit CGI script.	2023152.cif