Crystallography Open Database

Information card for entry 4114949

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Coordinates	4114949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58.5 H58 B Br Ni O2 P2
Calculated formula	C58.5 H58 B Br Ni O2 P2
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	9.9298 ± 0.0001 Å
b	12.9553 ± 0.0001 Å
c	20.4921 ± 0.0003 Å
α	85.1981 ± 0.0004°
β	88.5163 ± 0.0004°
γ	72.341 ± 0.0004°
Cell volume	2503.14 ± 0.05 Å³
Cell temperature	200 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for all reflections included in the refinement	0.0318
Goodness-of-fit parameter for all reflections included in the refinement	1.0706
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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