Crystallography Open Database

Information card for entry 2311695

Preview

Coordinates	2311695.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(2-aminopyridinium) fumarate‒fumaric acid (1/1)
Formula	C18 H20 N4 O8
Calculated formula	C18 H20 N4 O8
SMILES	c1[nH+]c(N)ccc1.C(=O)(/C=C/C(=O)O)O.C(=O)(/C=C/C(=O)[O-])[O-].Nc1cccc[nH+]1
Title of publication	Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data.
Authors of publication	Solovyov, Leonid A.
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2016
Journal volume	72
Journal issue	Pt 5
Pages of publication	738 - 743
a	3.81737 ± 0.00006 Å
b	9.60821 ± 0.00016 Å
c	13.36297 ± 0.00024 Å
α	94.2993 ± 0.0006°
β	91.7434 ± 0.0006°
γ	91.7142 ± 0.0007°
Cell volume	488.268 ± 0.014 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.03942
Residual factor R(I) for significantly intense reflections	0.02784
Goodness-of-fit parameter for all reflections	1.73354
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5406 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246086 (current)	2019-12-26	cif/ Adding structures of 2311694, 2311695 via cif-deposit CGI script.	2311695.cif