Crystallography Open Database

Information card for entry 4127179

Preview

Coordinates	4127179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H57 O5 P3 Pd
Calculated formula	C34 H57 O5 P3 Pd
SMILES	[Pd](/C(=C/c1ccccc1)c1ccccc1)(P1(=O)OC(C)(C)C(O1)(C)C)([P](CC)(CC)CC)[P](CC)(CC)CC.OC(=O)C
Title of publication	Hydrophosphorylation of Alkynes Catalyzed by Palladium: Generality and Mechanism.
Authors of publication	Chen, Tieqiao; Zhao, Chang-Qiu; Han, Li-Biao
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	19.5311 ± 0.0013 Å
b	10.3279 ± 0.0007 Å
c	20.064 ± 0.0014 Å
α	90°
β	110.083 ± 0.001°
γ	90°
Cell volume	3801.1 ± 0.4 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	0.761
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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