Crystallography Open Database

Information card for entry 4023690

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Coordinates	4023690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H61 Br O4 P2 Pd
Calculated formula	C54 H45 Br O4 P2 Pd
Title of publication	Palladium-Catalyzed Carbonylation Reactions of Aryl Bromides at Atmospheric Pressure: A General System Based on Xantphos
Authors of publication	Joseph R. Martinelli; Donald A. Watson; Dominique M. M. Freckmann; Timothy E. Barder; Stephen L. Buchwald
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	7102 - 7107
a	12.0074 ± 0.0006 Å
b	12.5151 ± 0.0006 Å
c	16.9507 ± 0.0008 Å
α	92.728 ± 0.001°
β	101.549 ± 0.001°
γ	90.439 ± 0.001°
Cell volume	2492.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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