Crystallography Open Database

Information card for entry 4512024

4512023 << 4512024 >> 4512025

Preview

Coordinates	4512024.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Isoniazid-Resorcinol
Chemical name	Isonicotinohydrazide-Benzene-1,3-diol
Formula	C12 H13 N3 O3
Calculated formula	C12 H13 N3 O3
SMILES	O=C(NN)c1ccncc1.Oc1cc(O)ccc1
Title of publication	Cocrystals of the Tuberculosis Drug Isoniazid: Polymorphism, Isostructurality, and Stability
Authors of publication	Swapna, Battini; Maddileti, D.; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5991
a	5.0623 ± 0.0005 Å
b	16.119 ± 0.002 Å
c	14.6266 ± 0.0015 Å
α	90°
β	96.618 ± 0.01°
γ	90°
Cell volume	1185.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.099
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179667 (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 4/51/20.	4512024.cif
126852	2014-11-11	cif/ Updating files of 4512020, 4512021, 4512022, 4512023, 4512024, 4512025 Original log message: Adding full bibliography for 4512020--4512025.cif.	4512024.cif
124325	2014-09-27	cif/ Adding structures of 4512024 via cif-deposit CGI script.	4512024.cif