Crystallography Open Database

Information card for entry 7063062

Preview

Coordinates	7063062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H8 Br2 N2
Calculated formula	C18 H8 Br2 N2
SMILES	c1(c(c(ccc1)C#N)C#N)C#Cc1ccc(cc1)C=C(Br)Br
Title of publication	gem-Dibromovinyl phthalonitriles: synthesis, structure elucidation, Hirshfeld surface analysis and energy framework calculations
Authors of publication	Ali, Hasrat; van Lier, Johan E.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	14
Pages of publication	6350 - 6366
a	10.686 ± 0.003 Å
b	16.072 ± 0.004 Å
c	8.999 ± 0.002 Å
α	90°
β	91.726 ± 0.003°
γ	90°
Cell volume	1544.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1046
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7063062.html