Crystallography Open Database

Information card for entry 4114953

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Coordinates	4114953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H76 P2 Pd
Calculated formula	C48 H76 P2 Pd
SMILES	[Pd]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)c2c1cccc2.c1ccccc1
Title of publication	Preparation of Benzyne Complexes of Group 10 Metals by Intramolecular Suzuki Coupling of ortho-Metalated Phenylboronic Esters: Molecular Structure of the First Benzyne-Palladium(0) Complex
Authors of publication	Mikael Retbøll; Alison J. Edwards; A. David Rae; Anthony C. Willis; Martin A. Bennett; Eric Wenger
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	8348 - 8360
a	10.1512 ± 0.0001 Å
b	29.5301 ± 0.0003 Å
c	15.077 ± 0.0002 Å
α	90°
β	97.1577 ± 0.0006°
γ	90°
Cell volume	4484.35 ± 0.09 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.035
Goodness-of-fit parameter for all reflections included in the refinement	0.8962
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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