Crystallography Open Database

Information card for entry 7063064

Preview

Coordinates	7063064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H10 Br2 N4 O2
Calculated formula	C24 H10 Br2 N4 O2
SMILES	c1(cc(cc(c1)Oc1cc(c(cc1)C#N)C#N)Oc1ccc(c(c1)C#N)C#N)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	6.13 ± 0.003 Å
b	15.48 ± 0.007 Å
c	22.251 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2111.5 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.159
Weighted residual factors for all reflections included in the refinement	0.1711
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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