Crystallography Open Database

Information card for entry 2022695

2022694 << 2022695 >> 2022696

Preview

Coordinates	2022695.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Iodo-5-(4-iodophenyl)-1,3,4-thiadiazole
Formula	C8 H4 I2 N2 S
Calculated formula	C8 H4 I2 N2 S
SMILES	c1(ccc(cc1)I)c1nnc(s1)I
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	11.0392 ± 0.0002 Å
b	8.1756 ± 0.0002 Å
c	23.3673 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2108.95 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0293
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	2022695.cif