Crystallography Open Database

Information card for entry 1547993

Preview

Coordinates	1547993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H138.5 N12 O51.25 S6
Calculated formula	C48 H84 N12 O51.25 S6
Title of publication	Three-dimensional protonic conductivity in porous organic cage solids
Authors of publication	Ming Liu; Linjiang Chen; Scott Lewis; Samantha Y. Chong; Marc A. Little; Tom Hasell; Iain M. Aldous; Craig M. Brown; Martin W. Smith; Carole A. Morrison; Laurence J. Hardwick; Andrew I. Cooper
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	12750
a	32.757 ± 0.002 Å
b	34.249 ± 0.002 Å
c	31.088 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	34877 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1824
Weighted residual factors for all reflections included in the refinement	0.1854
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203107 (current)	2017-11-13	cif/ Adding structures of 1547993 via cif-deposit CGI script.	1547993.cif