Crystallography Open Database

Information card for entry 7214361

Preview

Coordinates	7214361.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1:1 pico:adi
Formula	C12 H16 N2 O5
Calculated formula	C12 H16 N2 O5
SMILES	n1ccccc1C(=O)N.O=C(CCCCC(=O)O)O
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	7.006 ± 0.002 Å
b	20.51 ± 0.006 Å
c	9.125 ± 0.003 Å
α	90°
β	106.06 ± 0.02°
γ	90°
Cell volume	1260 ± 0.7 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	0.498
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.	7214361.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.	7214361.cif
109490	2014-04-15	cif/ Adding structures of 7214357, 7214358, 7214359, 7214360, 7214361, 7214362, 7214363, 7214364, 7214365 via cif-deposit CGI script.	7214361.cif