Crystallography Open Database

Information card for entry 2022696

2022695 << 2022696 >> 2022697

Preview

Coordinates	2022696.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Bromo-5-(4-bromophenyl)-1,3,4-selenadiazole
Formula	C8 H4 Br2 N2 Se
Calculated formula	C8 H4 Br2 N2 Se
SMILES	c1(ccc(cc1)Br)c1nnc([se]1)Br
Title of publication	Competition between chalcogen and halogen bonding assessed through isostructural species
Authors of publication	De Silva, Viraj; Magueres, Pierre Le; Averkiev, Boris B.; Aakeröy, Christer B.
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	12
a	11.1945 ± 0.0005 Å
b	7.1006 ± 0.0003 Å
c	25.4725 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2024.75 ± 0.14 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279171 (current)	2022-11-10	cif/ hkl/ Adding structures of 2022695, 2022696, 2022697, 2022698 via cif-deposit CGI script.	2022696.cif