Crystallography Open Database

Information card for entry 7225826

Preview

Coordinates	7225826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 N4 O4
Calculated formula	C6 H8 N4 O4
SMILES	O=N(=O)[O-].O=C(NN)c1cc[nH+]cc1
Title of publication	Supramolecular synthesis and thermochemical investigations of pharmaceutical inorganic isoniazid salts
Authors of publication	de Melo, Cristiane C.; de Sousa Carvalho, Paulo; Diniz, Luan F.; D'Vries, Richard F.; Ayala, Alejandro P.; Ellena, Javier
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	34
Pages of publication	6378
a	6.363 ± 0.0013 Å
b	15.97 ± 0.006 Å
c	8.043 ± 0.002 Å
α	90°
β	92.151 ± 0.016°
γ	90°
Cell volume	816.7 ± 0.4 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
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
186359 (current)	2016-09-10	cif/ Updating files of 7225824, 7225825, 7225826, 7225827 Original log message: Adding full bibliography for 7225824--7225827.cif.	7225826.cif
184244	2016-07-06	cif/ Adding structures of 7225824, 7225825, 7225826, 7225827 via cif-deposit CGI script.	7225826.cif