Crystallography Open Database

Information card for entry 4308859

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Coordinates	4308859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 F6 N2 O2 Pd
Calculated formula	C42 H48 F6 N2 O2 Pd
SMILES	c1(c(cccc1)C(F)(F)F)N1[Pd]2(N(c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O2)c2c(cccc2)C(F)(F)F)Oc2c(cc(cc12)C(C)(C)C)C(C)(C)C
Title of publication	Structural Characterization of Four Members of the Electron-Transfer Series [PdII(L)2)2]n (L = o-Iminophenolate Derivative; n= 2-, 1-, 0, 1+, 2+). Ligand Mixed Valency in the Monocation and Monoanion with S=1/2 Ground States
Authors of publication	Swarnalatha Kokatam; Thomas Weyhermüller; Eberhard Bothe; Phalguni Chaudhuri; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	3709 - 3717
a	11.1042 ± 0.0003 Å
b	8.1767 ± 0.0003 Å
c	21.874 ± 0.0005 Å
α	90°
β	91.81 ± 0.01°
γ	90°
Cell volume	1985.07 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for all reflections	0.1373
Weighted residual factors for significantly intense reflections	0.1352
Goodness-of-fit parameter for all reflections	1.151
Goodness-of-fit parameter for significantly intense reflections	1.16
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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