Crystallography Open Database

Information card for entry 7251065

Preview

Coordinates	7251065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H54 Br6 I6 N6 O18 S6
Calculated formula	C66 H54 Br6 I6 N6 O18 S6
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	16.043 ± 0.0006 Å
b	37.2257 ± 0.0016 Å
c	6.8695 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4102.5 ± 0.3 Å³
Cell temperature	295 K
Ambient diffraction temperature	294.99 ± 0.13 K
Number of distinct elements	7
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	0.0967
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.272
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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