Crystallography Open Database

Information card for entry 1572929

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Coordinates	1572929.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H104 O6 P5 Pd6
Calculated formula	C94 H104 O6 P5 Pd6
Title of publication	The ubiquitous P(o-tol)3 ligand promotes formation of catalytically-active higher order palladacyclic clusters
Authors of publication	Husbands, David R.; Tanner, Theo; Whitwood, Adrian C.; Hodnett, Neil S.; Wheelhouse, Katherine M. P.; Fairlamb, Ian J. S.
Journal of publication	Chemical Science
Year of publication	2024
a	15.4929 ± 0.0002 Å
b	20.2644 ± 0.0003 Å
c	32.5025 ± 0.0005 Å
α	75.5537 ± 0.0014°
β	85.6199 ± 0.0013°
γ	84.3876 ± 0.0013°
Cell volume	9820 ± 0.3 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 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 all reflections	0.075
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1806
Weighted residual factors for all reflections included in the refinement	0.189
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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