Crystallography Open Database

Information card for entry 1559061

Preview

Coordinates	1559061.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BrC30Cl2SSb
Formula	C31 H26 Br Cl2 S Sb
Calculated formula	C31 H26 Br Cl2 S Sb
SMILES	[Sb](Br)(c1c(Sc2ccccc2)cccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	Redox-controlled chalcogen and pnictogen bonding: the case of a sulfonium/stibonium dication as a preanionophore for chloride anion transport
Authors of publication	Park, Gyeongjin; Gabbaï, François P.
Journal of publication	Chemical Science
Year of publication	2020
a	9.1739 ± 0.0016 Å
b	11.503 ± 0.002 Å
c	14.471 ± 0.003 Å
α	91.549 ± 0.004°
β	92.383 ± 0.004°
γ	113.406 ± 0.004°
Cell volume	1398.6 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	109.98 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
256334 (current)	2020-09-11	cif/ Adding structures of 1559061, 1559062, 1559063, 1559064, 1559065 via cif-deposit CGI script.	1559061.cif