Crystallography Open Database

Information card for entry 1518540

Preview

Coordinates	1518540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H33 N2 O8 S2
Calculated formula	C18 H33 N2 O8 S2
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	7.8956 ± 0.0004 Å
b	9.6557 ± 0.0003 Å
c	14.916 ± 0.0006 Å
α	77.311 ± 0.003°
β	81.835 ± 0.004°
γ	86.214 ± 0.003°
Cell volume	1097.43 ± 0.08 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	0.0528
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for all reflections	0.0511
Weighted residual factors for significantly intense reflections	0.0461
Weighted residual factors for all reflections included in the refinement	0.0461
Goodness-of-fit parameter for all reflections included in the refinement	1.0815
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.	1518540.cif
133124	2015-03-06	cif/ Updating files of 1518540, 1518541, 1518542 Original log message: Adding full bibliography for 1518540--1518542.cif.	1518540.cif
129564	2015-01-13	cif/ Adding structures of 1518540, 1518541, 1518542 via cif-deposit CGI script.	1518540.cif