Crystallography Open Database

Information card for entry 4132873

Preview

Coordinates	4132873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.79 H77.78 N9 O12.2 S3
Calculated formula	C55.8 H77.8 N9 O12.2 S3
Title of publication	Guest Exchange through Facilitated Transport in a Seemingly Impenetrable Hydrogen-Bonded Framework.
Authors of publication	Li, Yuantao; Handke, Marcel; Chen, Yu-Sheng; Shtukenberg, Alexander G.; Hu, Chunhua T.; Ward, Michael D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	40
Pages of publication	12915 - 12921
a	23.156 ± 0.003 Å
b	7.5003 ± 0.0011 Å
c	24.257 ± 0.003 Å
α	90°
β	117.923 ± 0.002°
γ	90°
Cell volume	3722.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1187
Residual factor for significantly intense reflections	0.0853
Weighted residual factors for significantly intense reflections	0.2285
Weighted residual factors for all reflections included in the refinement	0.2586
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
242753 (current)	2019-11-26	cif/ Adding structures of 4132865, 4132866, 4132867, 4132868, 4132869, 4132870, 4132871, 4132872, 4132873, 4132874, 4132875, 4132876, 4132877, 4132878, 4132879, 4132880 via cif-deposit CGI script.	4132873.cif