Crystallography Open Database

Information card for entry 4109928

Preview

Coordinates	4109928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H10 F30
Calculated formula	C78 H10 F30
Title of publication	Electrochemical, Spectroscopic, and DFT Study of C60(CF3)n Frontier Orbitals (n= 2-18): The Link between Double Bonds in Pentagons and Reduction Potentials
Authors of publication	Alexey A. Popov; Ivan E. Kareev; Natalia B. Shustova; Evgeny B. Stukalin; Sergey F. Lebedkin; Konrad Seppelt; Steven H. Strauss; Olga V. Boltalina; Lothar Dunsch
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11551 - 11568
a	12.31 ± 0.003 Å
b	14.197 ± 0.003 Å
c	16.002 ± 0.003 Å
α	91.1 ± 0.005°
β	107.63 ± 0.005°
γ	98.136 ± 0.005°
Cell volume	2632.7 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178845 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109928.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109928.cif
58707	2012-05-30	cif/ Adding structures of 4109928 via cif-deposit CGI script.	4109928.cif