Crystallography Open Database

Information card for entry 7214363

Preview

Coordinates	7214363.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pico form I
Formula	C6 H6 N2 O
Calculated formula	C6 H6 N2 O
SMILES	n1ccccc1C(=O)N
Title of publication	Can picolinamide be a promising cocrystal former?
Authors of publication	Chan, H. C. Stephen; Woollam, Grahame R.; Wagner, Trixie; Schmidt, Martin U.; Lewis, Richard A.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	4365
a	5.287 ± 0.001 Å
b	11.163 ± 0.002 Å
c	19.899 ± 0.004 Å
α	90°
β	96.704 ± 0.009°
γ	90°
Cell volume	1166.4 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180474 (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 7/21/43.	7214363.cif
116182	2014-06-07	cif/ Updating files of 7214357, 7214358, 7214359, 7214360, 7214361, 7214362, 7214363, 7214364, 7214365 Original log message: Adding full bibliography for 7214357--7214365.cif.	7214363.cif
109490	2014-04-15	cif/ Adding structures of 7214357, 7214358, 7214359, 7214360, 7214361, 7214362, 7214363, 7214364, 7214365 via cif-deposit CGI script.	7214363.cif