Crystallography Open Database

Information card for entry 7225827

Preview

Coordinates	7225827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H9 N3 O5 S
Calculated formula	C6 H9 N3 O5 S
SMILES	S(=O)(=O)([O-])[O-].O=C(c1cc[nH+]cc1)N[NH3+]
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	7.3259 ± 0.0002 Å
b	6.3982 ± 0.0002 Å
c	19.5779 ± 0.0007 Å
α	90°
β	98.246 ± 0.001°
γ	90°
Cell volume	908.18 ± 0.05 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
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	0.0636
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	7225827.cif
184244	2016-07-06	cif/ Adding structures of 7225824, 7225825, 7225826, 7225827 via cif-deposit CGI script.	7225827.cif