Crystallography Open Database

Information card for entry 4517083

Preview

Coordinates	4517083.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	gallic acid isoniazid
Formula	C13 H13 N3 O6
Calculated formula	C13 H13 N3 O6
SMILES	c1(cc(c(c(c1)O)O)O)C(=O)O.c1(ccncc1)C(=O)NN
Title of publication	Structural Insights into Proton Conduction in Gallic Acid‒Isoniazid Cocrystals
Authors of publication	Kaur, Ramanpreet; Perumal, S. S. R. R.; Bhattacharyya, Aninda J.; Yashonath, S.; Guru Row, T. N.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	423
a	8.7747 ± 0.0011 Å
b	11.9694 ± 0.0012 Å
c	13.4401 ± 0.0012 Å
α	93.376 ± 0.008°
β	98.452 ± 0.009°
γ	107.854 ± 0.01°
Cell volume	1320.9 ± 0.3 Å³
Cell temperature	433 ± 2 K
Ambient diffraction temperature	433 ± 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	0.146
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.2127
Weighted residual factors for all reflections included in the refinement	0.2491
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
250444 (current)	2020-04-07	cif/4 Fixing Z values and formulae	4517083.cif
239734	2019-11-24	cif/ Adding structures of 4517083 via cif-deposit CGI script.	4517083.cif