Crystallography Open Database

Information card for entry 1572151

Preview

Coordinates	1572151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H68 I3 N6 Na O9
Calculated formula	C58 H68 I3 N6 Na O9
Title of publication	Selective sodium halide over potassium halide binding and extraction by a heteroditopic halogen bonding [2]catenane.
Authors of publication	Tay, Hui Min; Docker, Andrew; Hua, Carol; Beer, Paul D.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	32
Pages of publication	13074 - 13081
a	21.3809 ± 0.0004 Å
b	11.8823 ± 0.0002 Å
c	26.6796 ± 0.0005 Å
α	90°
β	100.995 ± 0.002°
γ	90°
Cell volume	6653.6 ± 0.2 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
294460 (current)	2024-09-06	cif/ Updating files of 1572151 Original log message: Adding full bibliography for 1572151.cif.	1572151.cif
293461	2024-07-19	cif/ Adding structures of 1572151 via cif-deposit CGI script.	1572151.cif