Crystallography Open Database

Information card for entry 4105801

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Structure parameters

Formula	C28 H42 F2 N O3 P2 Pd
Calculated formula	C28 H42 F2 N O3 P2 Pd
SMILES	[Pd]12([P](c3cc(F)ccc3N2c2ccc(F)cc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[O]=O.O1CCCC1
Title of publication	Reactivity of a Pd(I)-Pd(I) Dimer with O2: Monohapto Pd Superoxide and Dipalladium Peroxide in Equilibrium
Authors of publication	Rafael Huacuja; Daniel J. Graham; Claudia M. Fafard; Chun-Hsing Chen; Bruce M. Foxman; David E. Herbert; Glen Alliger; Christine M. Thomas; Oleg V. Ozerov
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	3820 - 3823
a	17.9685 ± 0.0004 Å
b	11.7323 ± 0.0003 Å
c	14.7031 ± 0.0003 Å
α	90°
β	106.506 ± 0.001°
γ	90°
Cell volume	2971.85 ± 0.12 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for all reflections	0.0733
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.0055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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