Crystallography Open Database

Information card for entry 4517081

Preview

Coordinates	4517081.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	gallic acid isoniazid dihydrate
Chemical name	3,4,5-trihydroxybenzoic acid:isonicotinic acid hydrazide dihydrate
Formula	C13 H15 N3 O7
Calculated formula	C13 H15 N3 O7
SMILES	C(=O)(c1cc(c(c(c1)O)O)O)[O-].C(=O)(c1cc[nH+]cc1)NN.O
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	6.8278 ± 0.0004 Å
b	22.4357 ± 0.0008 Å
c	8.9943 ± 0.0005 Å
α	90°
β	101.65 ± 0.005°
γ	90°
Cell volume	1349.42 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
239733 (current)	2019-11-24	cif/ Adding structures of 4517076, 4517077, 4517078, 4517079, 4517080, 4517081, 4517082 via cif-deposit CGI script.	4517081.cif