Crystallography Open Database

Information card for entry 4133957

Preview

Coordinates	4133957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H80 K2 O40
Calculated formula	C48 H80 K2 O40
SMILES	[C@@H]12[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@@H](O)[C@H](O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@@H]3[C@@H]([C@@H](O)[C@H](O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O[C@@H]4[C@@H]([C@@H](O)[C@H](O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O[C@@H]5[C@@H]([C@@H](O)[C@H](O2)[C@H](O5)CO)O)O)O)[C@H](O4)CO)O)O)O)[C@H](O3)CO)O)O)O)[C@H](O1)CO)O)O)O.[K+].[K+]
Title of publication	Organic Counteranion Co-assembly Strategy for the Formation of γ-Cyclodextrin-Containing Hybrid Frameworks.
Authors of publication	Shen, Dengke; Cooper, James A.; Li, Peng; Guo, Qing-Hui; Cai, Kang; Wang, Xingjie; Wu, Huang; Chen, Hongliang; Zhang, Long; Jiao, Yang; Qiu, Yunyan; Stern, Charlotte L.; Liu, Zhichang; Sue, Andrew C.-H.; Yang, Ying-Wei; Alsubaie, Fehaid M.; Farha, Omar K.; Stoddart, J. Fraser
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	4
Pages of publication	2042 - 2050
a	31.0134 ± 0.0014 Å
b	31.0134 ± 0.0014 Å
c	31.0134 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	29830 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.07 K
Number of distinct elements	4
Space group number	211
Hermann-Mauguin space group symbol	I 4 3 2
Hall space group symbol	I 4 2 3
Residual factor for all reflections	0.1369
Residual factor for significantly intense reflections	0.1085
Weighted residual factors for significantly intense reflections	0.3079
Weighted residual factors for all reflections included in the refinement	0.341
Goodness-of-fit parameter for all reflections included in the refinement	1.347
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
247525 (current)	2020-02-04	cif/ Updating files of 4133954, 4133955, 4133956, 4133957 Original log message: Adding full bibliography for 4133954--4133957.cif.	4133957.cif
246877	2020-01-16	cif/ Adding structures of 4133957 via cif-deposit CGI script.	4133957.cif