Crystallography Open Database

Information card for entry 7241104

Preview

Coordinates	7241104.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Mebendazole perchlorate
Formula	C16 H14 Cl N3 O7
Calculated formula	C16 H14 Cl N3 O7
SMILES	Cl(=O)(=O)(=O)[O-].O(C(=O)Nc1[nH]c2cc(C(=O)c3ccccc3)ccc2[nH+]1)C
Title of publication	Rational design, supramolecular synthesis and solid state characterization of two bicomponent solid forms of Mebendazole
Authors of publication	Gutiérrez, Eduardo L. L.; Godoy, Agustin Alejandro; Narda, Griselda E.; Ellena, Javier A.
Journal of publication	CrystEngComm
Year of publication	2020
a	6.7934 ± 0.0007 Å
b	9.2159 ± 0.0014 Å
c	27.264 ± 0.005 Å
α	90°
β	93.007 ± 0.012°
γ	90°
Cell volume	1704.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2439
Residual factor for significantly intense reflections	0.0915
Weighted residual factors for significantly intense reflections	0.2043
Weighted residual factors for all reflections included in the refinement	0.2845
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
255574 (current)	2020-08-22	cif/ Adding structures of 7241104, 7241105 via cif-deposit CGI script.	7241104.cif