Crystallography Open Database

Information card for entry 2022698

2022697 << 2022698 >> 2022699

Preview

Coordinates	2022698.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Bromo-5-(4-iodophenyl)-1,3,4-thiadiazole
Formula	C8 H4 Br I N2 S
Calculated formula	C8 H4 Br I N2 S
SMILES	c1(ccc(cc1)I)c1nnc(s1)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	10.9919 ± 0.0002 Å
b	6.9945 ± 0.0001 Å
c	26.4076 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2030.29 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0229
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0509
Weighted residual factors for all reflections included in the refinement	0.0517
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	2022698.cif