Crystallography Open Database

Information card for entry 4105754

Preview

Coordinates	4105754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H82 N4 Pd2
Calculated formula	C60 H82 N4 Pd2
SMILES	C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Pd]1234C[CH]45C[Pd]345(=C3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)C[CH]14C2
Title of publication	Palladium(I)-Bridging Allyl Dimers for the Catalytic Functionalization of CO2
Authors of publication	Damian P. Hruszkewycz; Jianguo Wu; Nilay Hazari; Christopher D. Incarvito
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	3280 - 3283
a	19.5182 ± 0.0011 Å
b	12.1763 ± 0.0007 Å
c	24.6715 ± 0.0012 Å
α	90°
β	107.442 ± 0.004°
γ	90°
Cell volume	5593.8 ± 0.5 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for significantly intense reflections	0.051
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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