Crystallography Open Database

Information card for entry 7214680

Preview

Coordinates	7214680.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Picolinamide
Formula	C6 H6 N2 O
Calculated formula	C6 H6 N2 O
SMILES	c1(ncccc1)C(=O)N
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	5.3463 ± 0.0002 Å
b	11.3075 ± 0.0005 Å
c	19.94 ± 0.001 Å
α	90°
β	98.087 ± 0.003°
γ	90°
Cell volume	1193.45 ± 0.09 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	0.1098
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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.	7214680.cif
110943	2014-04-20	cif/ Adding structures of 7214680, 7214681, 7214682, 7214683 via cif-deposit CGI script.	7214680.cif