Crystallography Open Database

Information card for entry 4120389

4120388 << 4120389 >> 4120390

Preview

Coordinates	4120389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.5 H59 N2 O3 P Pd
Calculated formula	C45.5 H59 N2 O3 P Pd
Title of publication	Suzuki-Miyaura Cross-Coupling of Unprotected, Nitrogen-Rich Heterocycles: Substrate Scope and Mechanistic Investigation
Authors of publication	M. Alexander Düfert; Kelvin L. Billingsley; Stephen L. Buchwald
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	12877 - 12885
a	16.574 ± 0.002 Å
b	16.933 ± 0.002 Å
c	17.319 ± 0.002 Å
α	109.424 ± 0.002°
β	93.059 ± 0.003°
γ	116.144 ± 0.002°
Cell volume	3998.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0563
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4120389.cif
106051	2014-03-14	cif/ Adding structures of 4120389 via cif-deposit CGI script.	4120389.cif