Crystallography Open Database

Information card for entry 7214681

Preview

Coordinates	7214681.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	α - picolinamide
Formula	C6 H6 N2 O
Calculated formula	C6 H6 N2 O
SMILES	O=C(N)c1ncccc1
Title of publication	Resolved structures of two picolinamide polymorphs. Investigation of the dimorphic system behaviour under conditions relevant to co-crystal synthesis
Authors of publication	Évora, António O. L.; Castro, Ricardo A. E.; Maria, Teresa M. R.; Rosado, Mário T. S.; Silva, M. Ramos; Canotilho, João; Eusébio, M. Ermelinda S.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	24
Pages of publication	8649
a	5.1973 ± 0.0003 Å
b	7.085 ± 0.0004 Å
c	16.4114 ± 0.001 Å
α	90°
β	101.233 ± 0.004°
γ	90°
Cell volume	592.74 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0524
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
180477 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/46.	7214681.cif
110943	2014-04-20	cif/ Adding structures of 7214680, 7214681, 7214682, 7214683 via cif-deposit CGI script.	7214681.cif