Crystallography Open Database

Information card for entry 4511295

Preview

Coordinates	4511295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H5 N3 O
Calculated formula	C5 H5 N3 O
SMILES	O=C(N)c1nccnc1
Title of publication	Combined Experimental and Computational Studies of Pyrazinamide and Nicotinamide in the Context of Crystal Engineering and Thermodynamics
Authors of publication	Jarzembska, Katarzyna N.; Hoser, Anna A.; Kamiński, Radosław; Madsen, Anders Ø.; Durka, Krzysztof; Woźniak, Krzysztof
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3453
a	14.3396 ± 0.0007 Å
b	3.6211 ± 0.0002 Å
c	10.6131 ± 0.0005 Å
α	90°
β	101.044 ± 0.0007°
γ	90°
Cell volume	540.88 ± 0.05 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0212
Residual factor for significantly intense reflections	0.0153
Weighted residual factors for significantly intense reflections	0.0237
Weighted residual factors for all reflections included in the refinement	0.0237
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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
179659 (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 4/51/12.	4511295.cif
119042	2014-07-05	cif/ Updating files of 4511295, 4511296 Original log message: Adding full bibliography for 4511295--4511296.cif.	4511295.cif
116370	2014-06-11	cif/ Adding structures of 4511295 via cif-deposit CGI script.	4511295.cif