Crystallography Open Database

Information card for entry 4507463

Preview

Coordinates	4507463.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	isoniazid - sebacic acid cocrystal
Formula	C22 H32 N6 O6
Calculated formula	C22 H32 N6 O6
SMILES	c1c(C(=O)NN)ccnc1.C(=O)(CCCCCCCCC(=O)O)O.c1cc(ccn1)C(=O)NN
Title of publication	Crystal and Molecular Structure and Stability of Isoniazid Cocrystals with Selected Carboxylic Acids
Authors of publication	Sarcevica, Inese; Orola, Liana; Veidis, Mikelis V.; Podjava, Anton; Belyakov, Sergey
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	3
Pages of publication	1082
a	6.8942 ± 0.0006 Å
b	7.1004 ± 0.0006 Å
c	12.4475 ± 0.0012 Å
α	104.455 ± 0.004°
β	92.4 ± 0.003°
γ	95.106 ± 0.004°
Cell volume	586.4 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1163
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179610 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74.	4507463.cif
85521	2013-05-07	cif/ Adding structures of 4507462, 4507463, 4507464, 4507465, 4507466 via cif-deposit CGI script.	4507463.cif