Crystallography Open Database

Information card for entry 4117855

Preview

Coordinates	4117855.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ar'Ga(C8H8)GaAr'
Formula	C68 H82 Ga2
Calculated formula	C68 H82 Ga2
Title of publication	Reversible and Irreversible Higher-Order Cycloaddition Reactions of Polyolefins with a Multiple-Bonded Heavier Group 13 Alkene Analogue: Contrasting the Behavior of Systems with π-π, π-π*, and π-n+ Frontier Molecular Orbital Symmetry
Authors of publication	Christine A. Caputo; Jing-Dong Guo; Shigeru Nagase; James C. Fettinger; Philip P. Power
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7155 - 7164
a	17.7733 ± 0.0012 Å
b	15.1613 ± 0.0012 Å
c	21.9265 ± 0.0015 Å
α	90°
β	96.57 ± 0.001°
γ	90°
Cell volume	5869.7 ± 0.7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
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	0.0356
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178949 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78.	4117855.cif
74981	2013-03-05	cif/ Adding structures of 4117855 via cif-deposit CGI script.	4117855.cif