Crystallography Open Database

Information card for entry 4080927

Preview

Coordinates	4080927.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	corannulene-(dicyclohexano-18-crown-6-ether)-rubidium)
Formula	C80 H92 O12 Rb2
Calculated formula	C80 H92 O12 Rb2
Title of publication	Tuning Binding of Rubidium Ions to Planar and Curved Negatively Charged π Surfaces
Authors of publication	Spisak, Sarah N.; Sumner, Natalie J.; Zabula, Alexander V.; Filatov, Alexander S.; Rogachev, Andrey Yu.; Petrukhina, Marina A.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	14
Pages of publication	3773
a	12.9571 ± 0.0017 Å
b	16.261 ± 0.002 Å
c	17.386 ± 0.002 Å
α	77.048 ± 0.002°
β	77.34 ± 0.002°
γ	71.372 ± 0.002°
Cell volume	3339.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4080927.cif
87952	2013-08-27	cif/ Adding structures of 4080926, 4080927, 4080928 via cif-deposit CGI script.	4080927.cif