Crystallography Open Database

Information card for entry 7063063

Preview

Coordinates	7063063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H8 Br2 N2
Calculated formula	C16 H8 Br2 N2
SMILES	c1(c(c(ccc1)C#N)C#N)c1ccc(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	3.9428 ± 0.0012 Å
b	7.726 ± 0.002 Å
c	22.719 ± 0.007 Å
α	91.706 ± 0.005°
β	92.741 ± 0.005°
γ	98.326 ± 0.005°
Cell volume	683.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0617
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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