Crystallography Open Database

Information card for entry 1554037

Preview

Coordinates	1554037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N O5
Calculated formula	C14 H13 N O5
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	13.8869 ± 0.0005 Å
b	8.01874 ± 0.00018 Å
c	12.8184 ± 0.0004 Å
α	90°
β	115.187 ± 0.004°
γ	90°
Cell volume	1291.69 ± 0.08 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 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	0.0551
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
236473 (current)	2019-11-24	cif/ Adding structures of 1554037 via cif-deposit CGI script.	1554037.cif