Crystallography Open Database

Information card for entry 1544703

Preview

Coordinates	1544703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H140 B F4 N17 O10
Calculated formula	C82 H140 B F4 N17 O10
Title of publication	Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution
Authors of publication	Kaabel, Sandra; Adamson, Jasper; Topić, Filip; Kiesilä, Anniina; Kalenius, Elina; Öeren, Mario; Reimund, Mart; Prigorchenko, Elena; Lõokene, Aivar; Reich, Hans J.; Rissanen, Kari; Aav, Riina
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	2184
a	20.03081 ± 0.00012 Å
b	20.92663 ± 0.00013 Å
c	20.97159 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	8790.82 ± 0.09 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1574
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193733 (current)	2017-03-05	cif/ Updating files of 1544701, 1544702, 1544703, 1544704, 1544705, 1544706 Original log message: Adding full bibliography for 1544701--1544706.cif.	1544703.cif
188790	2016-12-01	cif/ Adding structures of 1544701, 1544702, 1544703, 1544704, 1544705, 1544706 via cif-deposit CGI script.	1544703.cif