Crystallography Open Database

Information card for entry 1513821

Preview

Coordinates	1513821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.4 H34.4 Cl7.2 N4 O8 S2
Calculated formula	C44.4 H34 Cl7.2 N4 O8 S2
Title of publication	Selective anion sensing by chiral macrocyclic receptors with multiple hydrogen-bonding sites
Authors of publication	Ema, Tadashi; Okuda, Keiichi; Watanabe, Sagiri; Yamasaki, Takayuki; Minami, Tsuyoshi; Esipenko, Nina A.; Anzenbacher, Jr, Pavel
Journal of publication	Organic Letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1302 - 1305
a	15.769 ± 0.012 Å
b	27.12 ± 0.02 Å
c	11.319 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	4841 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1639
Weighted residual factors for all reflections included in the refinement	0.1665
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
218602 (current)	2019-09-20	cif/1/51/ Updated bibliographic information in entries 1513821-1513822, 1514136.	1513821.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513821.cif
106788	2014-03-16	cif/ Adding structures of 1513821 via cif-deposit CGI script.	1513821.cif