Crystallography Open Database

Information card for entry 4132044

4132043 << 4132044 >> 4132045

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Coordinates	4132044.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	8b
Chemical name	[(1-Ad)2(2-(OCH3)C6H4)P]Pd(syn-3-CH3norborn-2-yl)NH(4-F-2-(OCH3)C6H3)
Formula	C42 H57 F N O2 P Pd
Calculated formula	C42 H57 F N O2 P Pd
SMILES	[C@H]1([C@@H]([C@H]2CC[C@@H]1C2)C)[Pd]1(Nc2ccc(cc2OC)F)[O](c2c(cccc2)[P]1(C12CC3CC(CC(C1)C3)C2)C12CC3CC(CC(C1)C3)C2)C.[C@@H]1([C@H]([C@@H]2CC[C@H]1C2)C)[Pd]1(Nc2ccc(cc2OC)F)[O](c2c(cccc2)[P]1(C12CC3CC(CC(C1)C3)C2)C12CC3CC(CC(C1)C3)C2)C
Title of publication	Reductive Elimination from Phosphine-Ligated Alkylpalladium(II) Amido Complexes To Form sp<sup>3</sup> Carbon-Nitrogen Bonds.
Authors of publication	Peacock, D. Matthew; Jiang, Quan; Hanley, Patrick S.; Cundari, Thomas R.; Hartwig, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	14
Pages of publication	4893 - 4904
a	10.566 ± 0.0007 Å
b	12.3759 ± 0.0009 Å
c	14.7842 ± 0.001 Å
α	107.368 ± 0.003°
β	101.454 ± 0.003°
γ	94.717 ± 0.004°
Cell volume	1787.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242086 (current)	2019-11-25	cif/ Adding structures of 4132044 via cif-deposit CGI script.	4132044.cif