Crystallography Open Database

Information card for entry 4132869

Preview

Coordinates	4132869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.99 H78.1 N9 O12.22 S3
Calculated formula	C55.989 H78.094 N9 O12.221 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	23.138 ± 0.003 Å
b	7.4965 ± 0.0009 Å
c	24.249 ± 0.003 Å
α	90°
β	117.913 ± 0.0019°
γ	90°
Cell volume	3716.7 ± 0.8 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	0.1178
Residual factor for significantly intense reflections	0.0853
Weighted residual factors for significantly intense reflections	0.2315
Weighted residual factors for all reflections included in the refinement	0.2637
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	4132869.cif