Crystallography Open Database

Information card for entry 7053091

Preview

Coordinates	7053091.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-aminosalicylic acid - nicotinamide cocrystal
Formula	C13 H13 N3 O4
Calculated formula	C13 H13 N3 O4
SMILES	n1cc(ccc1)C(=O)N.OC(=O)c1c(O)cc(N)cc1
Title of publication	Spontaneous cocrystal hydrate formation in the solid state: crystal structure aspects and kinetics
Authors of publication	Sarcevica, Inese; Orola, Liana; Belyakov, Sergey; Veidis, Mikelis V.
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	10
Pages of publication	2978
a	4.5858 ± 0.0001 Å
b	12.6009 ± 0.0002 Å
c	21.26 ± 0.0004 Å
α	90°
β	94.044 ± 0.0007°
γ	90°
Cell volume	1225.45 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0506
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180084 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30.	7053091.cif
88926	2013-10-09	cif/ Adding structures of 7053091 via cif-deposit CGI script.	7053091.cif