Crystallography Open Database

Information card for entry 2312544

Preview

Coordinates	2312544.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-<i>N</i>-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine; acetic acid
Formula	C14 H12 F2 N2 O2
Calculated formula	C14 H12 F2 N2 O2
Title of publication	Using cocrystals as a tool to study non-crystallizing molecules: crystal structure, Hirshfeld surface analysis and computational study of the 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and acetic acid.
Authors of publication	Sánchez-Pacheco, Addi Dana; Huerta, Eduardo H.; Espinosa-Camargo, Josué Benjamín; Rodríguez-Nájera, Evelyn Valeria; Martínez-Otero, Diego; Hernández-Ortega, Simón; Valdés-Martínez, Jesús
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	8
a	3.8047 ± 0.0001 Å
b	11.0101 ± 0.0004 Å
c	15.4968 ± 0.0006 Å
α	79.535 ± 0.001°
β	89.223 ± 0.001°
γ	82.88 ± 0.001°
Cell volume	633.42 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0417
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
293326 (current)	2024-07-09	cif/ Adding structures of 2312544 via cif-deposit CGI script.	2312544.cif