Crystallography Open Database

Information card for entry 1546496

Preview

Coordinates	1546496.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Isonicotinamide + 2-Aminobenzoic Acid
Formula	C13 H13 N3 O3
Calculated formula	C13 H13 N3 O3
SMILES	O=C(O)c1c(N)cccc1.O=C(N)c1ccncc1
Title of publication	Will they co-crystallize?
Authors of publication	Wicker, Jerome G. P.; Crowley, Lorraine M.; Robshaw, Oliver; Little, Edmund J.; Stokes, Stephen P.; Cooper, Richard I.; Lawrence, Simon E.
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	36
Pages of publication	5336 - 5340
a	12.516 ± 0.005 Å
b	10.899 ± 0.004 Å
c	9.306 ± 0.003 Å
α	90°
β	95.296 ± 0.012°
γ	90°
Cell volume	1264 ± 0.8 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 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	0.1847
Residual factor for significantly intense reflections	0.0853
Weighted residual factors for significantly intense reflections	0.1978
Weighted residual factors for all reflections included in the refinement	0.2536
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546496.cif
198498	2017-07-06	cif/ Adding structures of 1546484, 1546485, 1546486, 1546487, 1546488, 1546489, 1546490, 1546491, 1546492, 1546493, 1546494, 1546495, 1546496 via cif-deposit CGI script.	1546496.cif