Crystallography Open Database

Information card for entry 4024953

Preview

Coordinates	4024953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 F6 N2 O4 Pd
Calculated formula	C30 H36 F6 N2 O4 Pd
SMILES	[Pd]1([N](=CC=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
Title of publication	Activation of the C-N Bond in Nitromethane by Palladium α-Diimine Complexes
Authors of publication	Suzanne R. Golisz; Nilay Hazari; Jay A. Labinger; John E. Bercaw
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	8441 - 8443
a	13.9802 ± 0.0006 Å
b	13.117 ± 0.0006 Å
c	17.1335 ± 0.0007 Å
α	90°
β	91.484 ± 0.002°
γ	90°
Cell volume	3140.9 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.637
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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