Crystallography Open Database

Information card for entry 4515880

Preview

Coordinates	4515880.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2,2-Tribromo-<i>N</i>-phenylacetamide
Formula	C8 H6 Br3 N O
Calculated formula	C8 H6 Br3 N O
SMILES	c1(ccccc1)NC(=O)C(Br)(Br)Br
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	10.1863 ± 0.0008 Å
b	9.1483 ± 0.0007 Å
c	11.8856 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1107.59 ± 0.15 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.2325
Weighted residual factors for all reflections included in the refinement	0.2372
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
225972 (current)	2019-11-10	cif/ Adding structures of 4515880 via cif-deposit CGI script.	4515880.cif