Crystallography Open Database

Information card for entry 7041892

Preview

Coordinates	7041892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H90 Cs5 Li3 O12
Calculated formula	C64 H76 Cs5 Li3 O12
Title of publication	Mixing Li and Cs in the reduction of corannulene for the assembly of a cesium-capped sandwich with a hexanuclear heterometallic core.
Authors of publication	Spisak, Sarah N.; Wei, Zheng; Petrukhina, Marina A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	17
Pages of publication	5625 - 5630
a	9.9515 ± 0.0007 Å
b	15.555 ± 0.0012 Å
c	23.2268 ± 0.0017 Å
α	85.201 ± 0.002°
β	82.849 ± 0.002°
γ	85.634 ± 0.002°
Cell volume	3547.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1071
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1673
Weighted residual factors for all reflections included in the refinement	0.1872
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
196393 (current)	2017-05-06	cif/ Updating files of 7041892 Original log message: Adding full bibliography for 7041892.cif.	7041892.cif
191157	2017-01-31	cif/ Adding structures of 7041892 via cif-deposit CGI script.	7041892.cif