Crystallography Open Database

Information card for entry 4132867

Preview

Coordinates	4132867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H75 F6 N9 O12 S3
Calculated formula	C60 H75 F6 N9 O12 S3
SMILES	c1(cc(cc(c1)c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].C(=[NH2+])(N)N.Fc1c(F)c(F)c(F)c(F)c1F.O=C1C=C(CC(C1)(C)C)C.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O=C1C=C(CC(C1)(C)C)C.O=C1C=C(CC(C1)(C)C)C
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	24.1573 ± 0.0019 Å
b	24.1573 ± 0.0019 Å
c	7.3306 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	3704.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
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.	4132867.cif