Crystallography Open Database

Information card for entry 4130358

Preview

Coordinates	4130358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 F N3 O2 Pd S
Calculated formula	C28 H30 F N3 O2 Pd S
SMILES	[Pd]12(F)([n]3ccccc3c3[n]1cccc3)(N(S(=O)(=O)c1ccc(cc1)C)C)CC(c1ccccc21)(C)C
Title of publication	Experimental and Computational Assessment of Reactivity and Mechanism in C(sp(3))-N Bond-Forming Reductive Elimination from Palladium(IV).
Authors of publication	Pendleton, Ian M.; Pérez-Temprano, Mónica H; Sanford, Melanie S.; Zimmerman, Paul M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	18
Pages of publication	6049 - 6060
a	16.2633 ± 0.0006 Å
b	9.9482 ± 0.0003 Å
c	15.9423 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2579.3 ± 0.2 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1879
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240821 (current)	2019-11-25	cif/ Adding structures of 4130358, 4130359, 4130360, 4130361 via cif-deposit CGI script.	4130358.cif