Crystallography Open Database

Information card for entry 2311675

Preview

Coordinates	2311675.cif
Original IUCr paper	HTML

Structure parameters

Common name	2,4-dinitrobenzylidene-p-phenylaminoaniline
Chemical name	N-[4-(2,4-dinitrobenzylideneamino)phenyl]phenylamine
Formula	C19 H14 N4 O4
Calculated formula	C19 H14 N4 O4
SMILES	O=N(=O)c1c(/C=N/c2ccc(Nc3ccccc3)cc2)ccc(N(=O)=O)c1
Title of publication	Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics.
Authors of publication	Souza, Talita Evelyn; Rosa, Iara Maria Landre; Legendre, Alexandre Oliveira; Paschoal, Diego; Maia, Lauro J. Q.; Dos Santos, Hélio F; Matins, Felipe Terra; Doriguetto, Antonio Carlos
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2015
Journal volume	71
Journal issue	Pt 4
Pages of publication	416 - 426
a	6.5715 ± 0.0002 Å
b	15.0533 ± 0.0004 Å
c	17.0598 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1687.6 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246079 (current)	2019-12-26	cif/ Adding structures of 2311674, 2311675, 2311676 via cif-deposit CGI script.	2311675.cif