Crystallography Open Database

Information card for entry 7240630

Preview

Coordinates	7240630.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,5-Dinitrophenol
Chemical name	2,5-Dinitrophenol
Formula	C6 H4 N2 O5
Calculated formula	C6 H4 N2 O5
SMILES	c1(c(ccc(c1)N(=O)=O)N(=O)=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	5.478 ± 0.0015 Å
b	5.2268 ± 0.0015 Å
c	12.296 ± 0.003 Å
α	90°
β	99.28 ± 0.05°
γ	90°
Cell volume	347.46 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.2074
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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.	7240630.cif