Crystallography Open Database

Information card for entry 4132045

4132044 << 4132045 >> 4132046

Preview

Coordinates	4132045.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	8a
Chemical name	[t-Bu2(2-(OCH3)C6H4)P]Pd(syn-3-CH3norborn-2-yl)NH(4-F-2-(OCH3)C6H3)
Formula	C30 H45 F N O2 P Pd
Calculated formula	C30 H45 F N O2 P Pd
SMILES	[C@H]1([C@H]2CC[C@H](C2)[C@@H]1C)[Pd]1(Nc2ccc(cc2OC)F)[O](c2c(cccc2)[P]1(C(C)(C)C)C(C)(C)C)C.[C@@H]1([C@@H]2CC[C@@H](C2)[C@H]1C)[Pd]1(Nc2ccc(cc2OC)F)[O](c2c(cccc2)[P]1(C(C)(C)C)C(C)(C)C)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	8.2454 ± 0.0007 Å
b	16.806 ± 0.0014 Å
c	21.3582 ± 0.0018 Å
α	90°
β	99.868 ± 0.002°
γ	90°
Cell volume	2915.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0449
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
242087 (current)	2019-11-25	cif/ Adding structures of 4132045 via cif-deposit CGI script.	4132045.cif