Crystallography Open Database

Information card for entry 7242807

Preview

Coordinates	7242807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 Cl8 N4 O6
Calculated formula	C40 H32 Cl8 N4 O6
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	8.1544 ± 0.0002 Å
b	8.9059 ± 0.0002 Å
c	14.8899 ± 0.0004 Å
α	81.5113 ± 0.0008°
β	81.5921 ± 0.0008°
γ	70.0821 ± 0.0007°
Cell volume	1000.15 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0282
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	7242807.cif