Crystallography Open Database

Information card for entry 2108999

Preview

Coordinates	2108999.cif
Original IUCr paper	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	3.5885 ± 0.0009 Å
b	6.7605 ± 0.0017 Å
c	22.434 ± 0.006 Å
α	90°
β	92.748 ± 0.008°
γ	90°
Cell volume	543.6 ± 0.2 Å³
Cell temperature	10 K
Ambient diffraction temperature	10 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0479
Weighted residual factors for all reflections included in the refinement	0.0502
Goodness-of-fit parameter for significantly intense reflections	2.03
Goodness-of-fit parameter for all reflections included in the refinement	1.72
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.	2108999.cif