Crystallography Open Database

Information card for entry 2109002

Preview

Coordinates	2109002.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Pyrazinamide
Formula	C5 H5 N3 O
Calculated formula	C5 H5 N3 O
SMILES	O=C(N)c1nccnc1
Title of publication	Dynamics and disorder: on the stability of pyrazinamide polymorphs
Authors of publication	Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard
Journal of publication	Acta Crystallographica Section B
Year of publication	2022
Journal volume	78
Journal issue	3 Part 1
Pages of publication	416 - 424
a	14.328 ± 0.0003 Å
b	3.633 ± 0.0013 Å
c	10.628 ± 0.0017 Å
α	90°
β	101.169 ± 0.007°
γ	90°
Cell volume	542.7 ± 0.2 Å³
Cell temperature	122 K
Ambient diffraction temperature	122 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	0.0661
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for significantly intense reflections	3.35
Goodness-of-fit parameter for all reflections included in the refinement	2.73
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
275937 (current)	2022-06-09	cif/ Adding structures of 2108999, 2109000, 2109001, 2109002, 2109003, 2109004, 2109005, 2109006 via cif-deposit CGI script.	2109002.cif