Crystallography Open Database

Information card for entry 7211283

Preview

Coordinates	7211283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H68 Cl4 N2 P4
Calculated formula	C143.988 H67.99 Cl4 N2 P4
Title of publication	Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.
Authors of publication	Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	9136 - 9144
a	11.9324 ± 0.0004 Å
b	23.1418 ± 0.0008 Å
c	17.7613 ± 0.0006 Å
α	90°
β	99.424 ± 0.003°
γ	90°
Cell volume	4838.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7211283.cif
90251	2013-11-17	cif/ Adding structures of 7211281, 7211282, 7211283, 7211284 via cif-deposit CGI script.	7211283.cif