Crystallography Open Database

Information card for entry 1544705

Preview

Coordinates	1544705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H140 I N16 O14 P
Calculated formula	C82 H140 I0.9995 N16 O13.998 P
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	20.1263 ± 0.0003 Å
b	21.3089 ± 0.0003 Å
c	20.7811 ± 0.0002 Å
α	90°
β	90.0371 ± 0.0012°
γ	90°
Cell volume	8912.4 ± 0.2 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
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.	1544705.cif
188790	2016-12-01	cif/ Adding structures of 1544701, 1544702, 1544703, 1544704, 1544705, 1544706 via cif-deposit CGI script.	1544705.cif