Crystallography Open Database

Information card for entry 4507722

Preview

Coordinates	4507722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 N3 O3
Calculated formula	C7 H8 N3 O3
Title of publication	Pharmaceutical Co-Crystals of Pyrazinecarboxamide (PZA) with Various Carboxylic Acids: Crystallography, Hirshfeld Surfaces, and Dissolution Study
Authors of publication	Luo, Yang-Hui; Sun, Bai-Wang
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	2098
a	3.884 ± 0.0008 Å
b	17.364 ± 0.003 Å
c	12.699 ± 0.003 Å
α	90°
β	101.54 ± 0.03°
γ	90°
Cell volume	839.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0561
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179613 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77.	4507722.cif
85647	2013-05-07	cif/ Adding structures of 4507722 via cif-deposit CGI script.	4507722.cif