Crystallography Open Database

Information card for entry 1518542

Preview

Coordinates	1518542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.7552 H49.5104 N8 O14 S4
Calculated formula	C28.7554 H49.5104 N8 O14 S4
Title of publication	Adaptive binding and selection of compressed 1,ω-diammonium-alkanes via molecular encapsulation in water
Authors of publication	Dumitrescu, Dan; Legrand, Yves-Marie; Petit, Eddy; van der Lee, Arie; Barboiu, Mihail
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	3
Pages of publication	2079
a	9.7673 ± 0.0003 Å
b	9.8143 ± 0.0003 Å
c	10.2046 ± 0.0004 Å
α	94.88 ± 0.003°
β	96.822 ± 0.003°
γ	95.184 ± 0.003°
Cell volume	962.76 ± 0.06 Å³
Cell temperature	175 K
Ambient diffraction temperature	175 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for all reflections	0.0698
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	0.9213
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518542.cif
133124	2015-03-06	cif/ Updating files of 1518540, 1518541, 1518542 Original log message: Adding full bibliography for 1518540--1518542.cif.	1518542.cif
129564	2015-01-13	cif/ Adding structures of 1518540, 1518541, 1518542 via cif-deposit CGI script.	1518542.cif