Crystallography Open Database

Information card for entry 4515879

Preview

Coordinates	4515879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N O
Calculated formula	C13 H11 N O
SMILES	N(C(=O)c1ccccc1)c1ccccc1
Title of publication	Supramolecular Packing of a Series of <i>N</i>-Phenylamides and the Role of NH···O=C Interactions.
Authors of publication	Pagliari, Anderson B.; Orlando, Tainára; Salbego, Paulo R. S.; Zimmer, Geórgia C; Hörner, Manfredo; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Marcos A. P.
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	10
Pages of publication	13850 - 13861
a	5.352 ± 0.006 Å
b	7.971 ± 0.008 Å
c	12.471 ± 0.013 Å
α	73.23 ± 0.02°
β	79.202 ± 0.019°
γ	89.85 ± 0.02°
Cell volume	499.6 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.084
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.177
Weighted residual factors for all reflections included in the refinement	0.1886
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
225971 (current)	2019-11-10	cif/ Adding structures of 4515879 via cif-deposit CGI script.	4515879.cif