Crystallography Open Database

Information card for entry 7212462

Preview

Coordinates	7212462.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(adipic acid).(isonicotinic acid hydrazide)2
Chemical name	(adipic acid).(isonicotinic acid hydrazide)2
Formula	C18 H24 N6 O6
Calculated formula	C18 H24 N6 O6
SMILES	c1(ccncc1)C(=O)NN.C(=O)(CCCCC(=O)O)O.c1(ccncc1)C(=O)NN
Title of publication	One-pot covalent and supramolecular synthesis of pharmaceutical co-crystals using the API isoniazid: a potential supramolecular reagent
Authors of publication	Lemmerer, Andreas; Bernstein, Joel; Kahlenberg, Volker
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	2856
a	6.3361 ± 0.0004 Å
b	3.8795 ± 0.0002 Å
c	39.723 ± 0.002 Å
α	90°
β	90.122 ± 0.005°
γ	90°
Cell volume	976.42 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0389
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180455 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/24.	7212462.cif
93033	2014-01-12	cif/ Adding structures of 7212459, 7212460, 7212461, 7212462, 7212463, 7212464, 7212465, 7212466, 7212467 via cif-deposit CGI script.	7212462.cif