Crystallography Open Database

Information card for entry 1554036

Preview

Coordinates	1554036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H5 N2 O5 a
Calculated formula	C14 H14 N2 O5
SMILES	NC(=O)c1ccc(O)cc1.Nc1cc(O)c(cc1)C(=O)O
Title of publication	Influence of Secondary Interactions on the Structure, Sublimation Thermodynamics, and Solubility of Salicylate:4-Hydroxybenzamide Cocrystals. Combined Experimental and Theoretical Study.
Authors of publication	Manin, Alex N.; Voronin, Alexander P.; Shishkina, Anastasia V.; Vener, Mikhail V.; Churakov, Andrei V.; Perlovich, German L.
Journal of publication	The journal of physical chemistry. B
Year of publication	2015
Journal volume	119
Journal issue	33
Pages of publication	10466 - 10477
a	32.1 ± 0.0015 Å
b	4.1188 ± 0.0002 Å
c	9.6966 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1282.02 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
236472 (current)	2019-11-24	cif/ Adding structures of 1554036 via cif-deposit CGI script.	1554036.cif