Crystallography Open Database

Information card for entry 4509366

Preview

Coordinates	4509366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 Li2 N20 O12 S
Calculated formula	C48 H60 Li2 N20 O12 S
Title of publication	Selective Crystallization of Urea-Functionalized Capsules with Tunable Anion-Binding Cavities
Authors of publication	Custelcean, Radu; Remy, Priscilla
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	4
Pages of publication	1985
a	17.7907 ± 0.0007 Å
b	17.7907 ± 0.0007 Å
c	17.7907 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5630.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179629 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/93.	4509366.cif
97238	2014-01-29	cif/ Adding structures of 4509366, 4509367, 4509368 via cif-deposit CGI script.	4509366.cif