Crystallography Open Database

Information card for entry 4517082

Preview

Coordinates	4517082.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	C(=O)(c1cc(c(c(c1)O)O)O)O.C(=O)(c1ccncc1)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	8.6468 ± 0.0009 Å
b	11.9143 ± 0.0009 Å
c	13.3865 ± 0.001 Å
α	94.405 ± 0.006°
β	99.33 ± 0.007°
γ	108.945 ± 0.008°
Cell volume	1274.7 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0876
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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	4517082.cif
239733	2019-11-24	cif/ Adding structures of 4517076, 4517077, 4517078, 4517079, 4517080, 4517081, 4517082 via cif-deposit CGI script.	4517082.cif