Crystallography Open Database

Information card for entry 7208173

7208172 << 7208173 >> 7208174

Preview

Coordinates	7208173.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4-(diazan-2-ium-1-ylcarbonyl)pyridinium)?(but-2-yn-1-olate)2
Formula	C14 H15 N3 O5
Calculated formula	C14 H15 N3 O5
SMILES	c1(cc[nH+]cc1)C(=O)N[NH3+].C(=O)(C#CC)[O-].C(=O)(C#CC)[O-]
Title of publication	Stoichiometric variation in two molecular salts of the anti-tuberculosis drug isoniazid with 2-butynoic acid
Authors of publication	Chiya, Thabang J.; Lemmerer, Andreas
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	5124
a	6.8587 ± 0.0007 Å
b	13.6008 ± 0.0015 Å
c	31.175 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2908.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1283
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
180412 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/81.	7208173.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208173.cif
64212	2012-08-11	cif/ Adding structures of 7208172, 7208173 via cif-deposit CGI script.	7208173.cif