Crystallography Open Database

Information card for entry 4511296

Preview

Coordinates	4511296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 N2 O
Calculated formula	C6 H6 N2 O
SMILES	O=C(N)c1cnccc1
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	3.8563 ± 0.0001 Å
b	15.6302 ± 0.0005 Å
c	9.3702 ± 0.0003 Å
α	90°
β	98.188 ± 0.0006°
γ	90°
Cell volume	559.03 ± 0.03 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	0.02
Residual factor for significantly intense reflections	0.0147
Weighted residual factors for significantly intense reflections	0.0226
Weighted residual factors for all reflections included in the refinement	0.0226
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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.	4511296.cif
119042	2014-07-05	cif/ Updating files of 4511295, 4511296 Original log message: Adding full bibliography for 4511295--4511296.cif.	4511296.cif
116371	2014-06-11	cif/ Adding structures of 4511296 via cif-deposit CGI script.	4511296.cif