Crystallography Open Database

Information card for entry 7240735

Preview

Coordinates	7240735.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(2-Anisole)-3-(phenyl)-1,4-dihydro-1,2,4-benzotriazin-4-yl
Formula	C20 H16 N3 O
Calculated formula	C20 H16 N3 O
SMILES	O(c1c(N2N=C([N]c3c2cccc3)c2ccccc2)cccc1)C
Title of publication	1-(2-Methoxyphenyl)-3-(phenyl)-1,4-dihydro-1,2,4-benzotriazin-4-yl: A Tricky “Structure-to-Magnetism” Correlation Aided by DFT Calculations
Authors of publication	Bazzi, Fadwat; Danke, Alexander J.; Lawson, Daniel B.; Manoli, Maria; Leitus, Gregory; Koutentis, Panayiotis Andreas; Constantinides, Christos P.
Journal of publication	CrystEngComm
Year of publication	2020
a	10.21 ± 0.002 Å
b	12.081 ± 0.002 Å
c	13.653 ± 0.003 Å
α	109.44 ± 0.03°
β	100.57 ± 0.03°
γ	90.58 ± 0.03°
Cell volume	1556.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
253190 (current)	2020-06-17	cif/ Adding structures of 7240735 via cif-deposit CGI script.	7240735.cif