Crystallography Open Database

Information card for entry 4106947

Preview

Coordinates	4106947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C130 H88 Cl5 Li N4 S24
Calculated formula	C129 H86 Cl3 Li N4 S24
Title of publication	Ion-Controlled On-Off Switch of Electron Transfer from Tetrathiafulvalene Calix[4]pyrroles to Li+@C60
Authors of publication	Shunichi Fukuzumi; Kei Ohkubo; Yuki Kawashima; Dong Sub Kim; Jung Su Park; Atanu Jana; Vincent M. Lynch; Dongho Kim; Jonathan L. Sessler
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	15938 - 15941
a	14.8753 ± 0.0012 Å
b	26.441 ± 0.002 Å
c	15.4218 ± 0.0015 Å
α	90°
β	107.903 ± 0.003°
γ	90°
Cell volume	5772 ± 0.9 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1064
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1919
Weighted residual factors for all reflections included in the refinement	0.2056
Goodness-of-fit parameter for all reflections included in the refinement	1.282
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106947.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106947.cif
54461	2012-04-26	cif/ Adding structures of 4106947 via cif-deposit CGI script.	4106947.cif