Crystallography Open Database

Information card for entry 4102676

Preview

Coordinates	4102676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69.5 H99 B0 Cs N6 O14.5
Calculated formula	C69.5 H96 Cs N6 O14.5
Title of publication	Persistently Folded Circular Aromatic Amide Pentamers Containing Modularly Tunable Cation-Binding Cavities with High Ion Selectivity
Authors of publication	Bo Qin; Changliang Ren; Ruijuan Ye; Chang Sun; Khalid Chiad; Xiuying Chen; Zhao Li; Feng Xue; Haibin Su; Gregory A. Chass; Huaqiang Zeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	9564 - 9566
a	18.379 ± 0.003 Å
b	18.199 ± 0.003 Å
c	22.994 ± 0.004 Å
α	90°
β	112.896 ± 0.003°
γ	90°
Cell volume	7085 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1701
Residual factor for significantly intense reflections	0.0967
Weighted residual factors for significantly intense reflections	0.2374
Weighted residual factors for all reflections included in the refinement	0.2854
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4102676.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102676.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102676.cif
25578	2011-09-12	../uploads/cif-deposit/cod/cif Adding structures of 4102676 via cif-deposit CGI script.	4102676.cif