Crystallography Open Database

Information card for entry 4514064

Preview

Coordinates	4514064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H88 Br2 Cl4 P2 Pd2
Calculated formula	C48.0014 H88.0028 Br2 Cl4.0028 P2 Pd2
Title of publication	Mechanistic Study of the Role of Substrate Steric Effects and Aniline Inhibition on the Bis(trineopentylphosphine)palladium(0)-Catalyzed Arylation of Aniline Derivatives
Authors of publication	Hu, Huaiyuan; Qu, Fengrui; Gerlach, Deidra L.; Shaughnessy, Kevin H.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	4
Pages of publication	2516
a	9.5914 ± 0.0003 Å
b	12.2401 ± 0.0003 Å
c	13.6152 ± 0.0004 Å
α	114.515 ± 0.001°
β	94.093 ± 0.001°
γ	92.143 ± 0.001°
Cell volume	1446.66 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0363
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
196106 (current)	2017-05-05	cif/ Updating files of 4514063, 4514064 Original log message: Adding full bibliography for 4514063--4514064.cif.	4514064.cif
194127	2017-03-10	cif/ Adding structures of 4514064 via cif-deposit CGI script.	4514064.cif