Crystallography Open Database

Information card for entry 7212459

Preview

Coordinates	7212459.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(malonic acid).(isonicotinic acid hydrazide)2
Chemical name	(malonic acid).(isonicotinic acid hydrazide)2
Formula	C15 H18 N6 O6
Calculated formula	C15 H18 N6 O6
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	7.7489 ± 0.0015 Å
b	28.027 ± 0.006 Å
c	3.8702 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	840.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
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.	7212459.cif
93033	2014-01-12	cif/ Adding structures of 7212459, 7212460, 7212461, 7212462, 7212463, 7212464, 7212465, 7212466, 7212467 via cif-deposit CGI script.	7212459.cif