Crystallography Open Database

Information card for entry 1518448

Preview

Coordinates	1518448.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(m6-h1:h5:h6:h6:h6:h6-Corannulene)- -(tetrahydrofuran-O,O)-bis(tetrahydrofuran-O,O,O)- -tetra-lithium-tetra-rubidium
Formula	C60 H60 Li4 O5 Rb4
Calculated formula	C60 H60 Li4 O5 Rb4
Title of publication	Self-assembly of tetrareduced corannulene with mixed Li‒Rb clusters: dynamic transformations, unique structures and record7Li NMR shifts
Authors of publication	Filatov, Alexander S.; Spisak, Sarah N.; Zabula, Alexander V.; McNeely, James; Rogachev, Andrey Yu.; Petrukhina, Marina A.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	3
Pages of publication	1959
a	14.166 ± 0.007 Å
b	13.519 ± 0.007 Å
c	25.901 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	4960 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.1516
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.1934
Weighted residual factors for all reflections included in the refinement	0.2331
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1518448.cif
133125	2015-03-06	cif/ Updating files of 1518448, 1518449 Original log message: Adding full bibliography for 1518448--1518449.cif.	1518448.cif
128791	2014-12-17	cif/ Adding structures of 1518448, 1518449 via cif-deposit CGI script.	1518448.cif