Crystallography Open Database

Information card for entry 4512561

Preview

Coordinates	4512561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 N6 O6
Calculated formula	C14 H22 N6 O6
SMILES	C(=O)(c1cnccn1)[O-].C1C[NH2+]CC[NH2+]1.C(=O)(c1cnccn1)[O-].O.O
Title of publication	Differential Cocrystallization Behavior of Isomeric Pyridine Carboxamides toward Antitubercular Drug Pyrazinoic Acid
Authors of publication	Prasad, Karothu Durga; Cherukuvada, Suryanarayan; Ganduri, Ramesh; Stephen, L. Devaraj; Perumalla, Sravankumar; Guru Row, Tayur N.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	2
Pages of publication	858
a	8.545 ± 0.0009 Å
b	10.4099 ± 0.0009 Å
c	11.0248 ± 0.0011 Å
α	64.251 ± 0.009°
β	83.081 ± 0.008°
γ	86.219 ± 0.007°
Cell volume	876.77 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0753
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1555
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
179672 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25.	4512561.cif
132765	2015-03-04	cif/ Updating files of 4512557, 4512558, 4512559, 4512560, 4512561 Original log message: Adding full bibliography for 4512557--4512561.cif.	4512561.cif
129741	2015-01-17	cif/ Adding structures of 4512561 via cif-deposit CGI script.	4512561.cif