Crystallography Open Database

Information card for entry 7248367

Preview

Coordinates	7248367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H5 Br2 N
Calculated formula	C8 H5 Br2 N
SMILES	BrC(Br)c1ccccc1C#N
Title of publication	Shortening CN⋯Br–Csp3 halogen bonds via π-stacking
Authors of publication	Kupietz, Kamil; Gomila, Rosa M.; Roisnel, Thierry; Frontera, Antonio; Gramage-Doria, Rafael
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	16
Pages of publication	2131 - 2135
a	13.7185 ± 0.0018 Å
b	7.2021 ± 0.0009 Å
c	8.8003 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	869.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.0563
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
291595 (current)	2024-05-05	cif/ Updating files of 7248367 Original log message: Adding full bibliography for 7248367.cif.	7248367.cif
290719	2024-04-02	cif/ Adding structures of 7248367 via cif-deposit CGI script.	7248367.cif