Crystallography Open Database

Information card for entry 2311676

Preview

Coordinates	2311676.cif
Original IUCr paper	HTML

Structure parameters

Common name	p-nitrobenzylidene-p-diethylaminoaniline
Chemical name	N-[4-(4-Nitrobenzylideneamino)phenyl]diethylamine
Formula	C17 H19 N3 O2
Calculated formula	C17 H19 N3 O2
SMILES	O=N(=O)c1ccc(/C=N/c2ccc(N(CC)CC)cc2)cc1
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	16.1019 ± 0.0005 Å
b	7.6028 ± 0.0003 Å
c	12.3616 ± 0.0004 Å
α	90°
β	91.615 ± 0.003°
γ	90°
Cell volume	1512.7 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
246079 (current)	2019-12-26	cif/ Adding structures of 2311674, 2311675, 2311676 via cif-deposit CGI script.	2311676.cif