Crystallography Open Database

Information card for entry 4117856

Preview

Coordinates	4117856.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ar'Ga(C5H5)GaAr'
Formula	C70 H92 Ga2
Calculated formula	C65 H80 Ga2
SMILES	[Ga]1([Ga]([C@H]2C[C@@H]1C=C2)c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
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	12.247 ± 0.003 Å
b	13.46 ± 0.005 Å
c	19.666 ± 0.006 Å
α	92.672 ± 0.016°
β	99.319 ± 0.016°
γ	110.348 ± 0.015°
Cell volume	2980.8 ± 1.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0425
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
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.	4117856.cif
74982	2013-03-05	cif/ Adding structures of 4117856 via cif-deposit CGI script.	4117856.cif