Crystallography Open Database

Information card for entry 4519416

4519415 << 4519416 >> 4519417

Preview

Coordinates	4519416.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-2-methoxy-6-(((4-(trifluoromethyl)phenyl)imino)methyl)phenol
Formula	C17 H12 F N O
Calculated formula	C17 H12 F N O
SMILES	Fc1c(/N=C/c2c(O)ccc3ccccc23)cccc1
Title of publication	Synthesis of Crystalline Fluoro-Functionalized Imines, Single Crystal Investigation, Hirshfeld Surface Analysis, and Theoretical Exploration.
Authors of publication	Ashfaq, Muhammad; Khalid, Muhammad; Tahir, Muhammad Nawaz; Ali, Akbar; Arshad, Muhammad Nadeem; Asiri, Abdullah M.
Journal of publication	ACS omega
Year of publication	2022
Journal volume	7
Journal issue	11
Pages of publication	9867 - 9878
a	7.1922 ± 0.0018 Å
b	7.5334 ± 0.0016 Å
c	12.289 ± 0.003 Å
α	90°
β	100.816 ± 0.011°
γ	90°
Cell volume	654 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
274267 (current)	2022-04-03	cif/ Adding structures of 4519416 via cif-deposit CGI script.	4519416.cif