Crystallography Open Database

Information card for entry 7225825

Preview

Coordinates	7225825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 Br N3 O
Calculated formula	C6 H8 Br N3 O
SMILES	[Br-].O=C(c1cc[nH+]cc1)NN
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	6.6307 ± 0.0004 Å
b	16.328 ± 0.0013 Å
c	7.4836 ± 0.0005 Å
α	90°
β	92.183 ± 0.007°
γ	90°
Cell volume	809.63 ± 0.1 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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.	7225825.cif
184244	2016-07-06	cif/ Adding structures of 7225824, 7225825, 7225826, 7225827 via cif-deposit CGI script.	7225825.cif