Crystallography Open Database

Information card for entry 7242808

Preview

Coordinates	7242808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 Cl8 N4 O6
Calculated formula	C42 H38 Cl8 N4 O6
SMILES	Clc1c(C(OCc2ccc(Cl)cc2Cl)Cn2ccnc2)ccc(Cl)c1.Clc1c(C(OCc2ccc(Cl)cc2Cl)Cn2ccnc2)ccc(Cl)c1.OC(=O)CCCCC(=O)O
Title of publication	A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement
Authors of publication	Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L.
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2021
a	12.6233 ± 0.0009 Å
b	13.3497 ± 0.0009 Å
c	16.0081 ± 0.0011 Å
α	103.462 ± 0.003°
β	100.435 ± 0.003°
γ	113.091 ± 0.002°
Cell volume	2298.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
265084 (current)	2021-05-11	cif/ Adding structures of 7242805, 7242806, 7242807, 7242808, 7242809 via cif-deposit CGI script.	7242808.cif