Crystallography Open Database

Information card for entry 2311976

2311975 << 2311976 >> 2311977

Preview

Coordinates	2311976.cif
Original IUCr paper	HTML

Structure parameters

Common name	(<i>Z</i>)-3-[4-(Dimethylamino)phenyl]-2-(2,4,6-tribromophenyl)acrylonitrile
Chemical name	(<i>Z</i>)-3-[4-(Dimethylamino)phenyl]-2-(2,4,6-tribromophenyl)prop-2-enenitrile
Formula	C17 H13 Br3 N2
Calculated formula	C17 H13 Br3 N2
SMILES	Brc1c(C(=C\c2ccc(N(C)C)cc2)\C#N)c(Br)cc(Br)c1
Title of publication	Z/E-Isomerism of 3-[4-(dimethylamino)phenyl]-2-(2,4,6-tribromophenyl)acrylonitrile: crystal structures and secondary intermolecular interactions.
Authors of publication	Tammisetti, Renuka Devi; Kosilkin, Ilya V.; Guzei, Ilia A.; Khrustalev, Victor N.; Dalton, Larry; Timofeeva, Tatiana V.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2018
Journal volume	74
Journal issue	Pt 1
Pages of publication	69 - 74
a	9.082 ± 0.002 Å
b	13.024 ± 0.003 Å
c	14.266 ± 0.003 Å
α	90°
β	101.467 ± 0.003°
γ	90°
Cell volume	1653.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
246196 (current)	2019-12-26	cif/ Adding structures of 2311975, 2311976 via cif-deposit CGI script.	2311976.cif