Crystallography Open Database

Information card for entry 4029720

Preview

Coordinates	4029720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89.5 H89 Cl2 N2 Pd
Calculated formula	C89.5 H89 Cl2 N2 Pd
SMILES	[Pd]12(Cl)(=C3N(C=CN3c3c(cc(cc3C(c3ccc(cc3)C)c3ccc(cc3)C)C)C(c3ccc(cc3)C)c3ccc(cc3)C)c3c(cc(cc3C(c3ccc(cc3)C)c3ccc(cc3)C)C)C(c3ccc(cc3)C)c3ccc(cc3)C)C[CH]1=[CH]2c1ccccc1.ClCCl.CCCCCC
Title of publication	Extending the utility of [Pd(NHC)(cinnamyl)Cl] precatalysts: Direct arylation of heterocycles.
Authors of publication	Martin, Anthony R.; Chartoire, Anthony; Slawin, Alexandra M. Z.; Nolan, Steven P.
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2012
Journal volume	8
Pages of publication	1637 - 1643
a	13.8017 ± 0.0007 Å
b	17.0279 ± 0.0009 Å
c	18.9988 ± 0.0014 Å
α	89.971 ± 0.007°
β	80.984 ± 0.007°
γ	70.15 ± 0.008°
Cell volume	4141.1 ± 0.5 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.2577
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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