Crystallography Open Database

Information card for entry 7240631

Preview

Coordinates	7240631.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-aminopyridinium 2,5-dinitrophenolate
Chemical name	2-aminopyridinium 2,5-dinitrophenolate
Formula	C11 H10 N4 O5
Calculated formula	C11 H10 N4 O5
SMILES	[nH+]1c(cccc1)N.[O-]c1c(ccc(c1)N(=O)=O)N(=O)=O
Title of publication	Structural diversity of hydrogen-bonded complexes comprising phenol-based and pyridine-based components: NLO properties, crystallographic and spectroscopic studies
Authors of publication	Bryndal, Iwona; Drozd, Marek; Lis, Tadeusz; Zaręba, Jan Kazimierz; Ratajczak, Henryk
Journal of publication	CrystEngComm
Year of publication	2020
a	30.03 ± 0.009 Å
b	3.728 ± 0.0009 Å
c	21.08 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2359.9 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1611
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
252661 (current)	2020-06-05	cif/ Adding structures of 7240630, 7240631, 7240632, 7240633, 7240634 via cif-deposit CGI script.	7240631.cif