Crystallography Open Database

Information card for entry 4132046

4132045 << 4132046 >> 4132047

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Coordinates	4132046.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	8e
Chemical name	(1-Ad)2(CH3OCH2CH2)P]Pd(syn-3-CH3norborn-2-yl)NH(4-F-2-(OCH3)C6H3)
Formula	C38 H57 F N O2 P Pd
Calculated formula	C38 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](CC[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](CC[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	11.1182 ± 0.0013 Å
b	11.9143 ± 0.0014 Å
c	14.2549 ± 0.0016 Å
α	70.103 ± 0.002°
β	73.8 ± 0.002°
γ	77.068 ± 0.002°
Cell volume	1687.6 ± 0.3 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	0.0525
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
242088 (current)	2019-11-25	cif/ Adding structures of 4132046 via cif-deposit CGI script.	4132046.cif