Crystallography Open Database

Information card for entry 7251071

Preview

Coordinates	7251071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 I N O3 S
Calculated formula	C11 H10 I N O3 S
Title of publication	Halopyridinium cations as bifunctional donors of halogen and hydrogen bonds in salts with benzenesulfonic and p-toluenesulfonic acids
Authors of publication	Čulig, Matija; Nemec, Vinko; Bregović, Nikola; Cinčić, Dominik
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	47
Pages of publication	7638 - 7643
a	12.925 ± 0.0007 Å
b	9.7288 ± 0.0011 Å
c	21.2989 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2678.2 ± 0.4 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.0912
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
304093 (current)	2025-12-07	cif/ Updating files of 7251062, 7251063, 7251064, 7251065, 7251066, 7251067, 7251068, 7251069, 7251070, 7251071 Original log message: Adding full bibliography for 7251062--7251071.cif.	7251071.cif
302992	2025-10-24	cif/ Adding structures of 7251062, 7251063, 7251064, 7251065, 7251066, 7251067, 7251068, 7251069, 7251070, 7251071 via cif-deposit CGI script.	7251071.cif