Crystallography Open Database

Information card for entry 4083360

Preview

Coordinates	4083360.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bicorannulenyl-bis((18-crown-6-ether)-cesium) tetrahydrofuran solvate
Formula	C64 H64 Cs2 O12
Calculated formula	C64 H64 Cs2 O12
Title of publication	Double-Concave Binding of Bicorannulenyl Dianion: Cesium vs Lithium Salts
Authors of publication	Sumner, Natalie J.; Spisak, Sarah N.; Filatov, Alexander S.; Rogachev, Andrey Yu.; Zabula, Alexander V.; Petrukhina, Marina A.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	11
Pages of publication	2874
a	9.7188 ± 0.0009 Å
b	18.366 ± 0.0016 Å
c	21.6364 ± 0.0019 Å
α	69.988 ± 0.001°
β	86.213 ± 0.001°
γ	87.62 ± 0.001°
Cell volume	3620.2 ± 0.6 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	0.051
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	4083360.cif
119270	2014-07-05	cif/ Updating files of 4083359, 4083360 Original log message: Adding full bibliography for 4083359--4083360.cif.	4083360.cif
114317	2014-05-23	cif/ Adding structures of 4083359, 4083360 via cif-deposit CGI script.	4083360.cif