Crystallography Open Database

Information card for entry 4501762

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Structure parameters

Formula	C5 H5 N3 O
Calculated formula	C5 H5 N3 O
SMILES	O=C(c1nccnc1)N
Title of publication	Pyrazinamide Polymorphs: Relative Stability and Vibrational Spectroscopy
Authors of publication	Cherukuvada, Suryanarayan; Thakuria, Ranjit; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	9
Pages of publication	3931
a	14.315 ± 0.002 Å
b	3.6238 ± 0.0005 Å
c	10.6158 ± 0.0015 Å
α	90°
β	101.119 ± 0.002°
γ	90°
Cell volume	540.35 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0349
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4501762.cif
179548	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 4/50/17.	4501762.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501762.cif
36092	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501762 via cif-deposit CGI script.	4501762.cif