Crystallography Open Database

Information card for entry 4130359

Preview

Coordinates	4130359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N3 O2 Pd S
Calculated formula	C21 H23 N3 O2 Pd S
SMILES	S(=O)(=O)(N1[Pd]2([n]3c(c4[n]2cccc4)cccc3)c2ccccc2C(C1)(C)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	7.6143 ± 0.0001 Å
b	8.1214 ± 0.0001 Å
c	16.8301 ± 0.0012 Å
α	94.216 ± 0.007°
β	91.512 ± 0.006°
γ	100.255 ± 0.007°
Cell volume	1020.53 ± 0.08 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	4130359.cif