Crystallography Open Database

Information card for entry 7226335

Preview

Coordinates	7226335.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(4-nitrophenoxy)-1-phenylethanone
Formula	C14 H11 N O4
Calculated formula	C14 H11 N O4
SMILES	c1(ccc(cc1)N(=O)=O)OCC(=O)c1ccccc1
Title of publication	Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue
Authors of publication	Vaz, Wesley F.; Custodio, Jean M. F.; Silveira, Rafael G.; Castro, Adailton N.; Campos, Carlos E. M.; Anjos, Murilo M.; Oliveira, Guilherme R.; Valverde, Clodoaldo; Baseia, Basílio; Napolitano, Hamilton B.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	82
Pages of publication	79215
a	8.093 ± 0.0005 Å
b	13.179 ± 0.0007 Å
c	11.412 ± 0.0006 Å
α	90°
β	91.431 ± 0.019°
γ	90°
Cell volume	1216.8 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0488
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
185952 (current)	2016-08-23	cif/ Adding structures of 7226335 via cif-deposit CGI script.	7226335.cif