Crystallography Open Database

Information card for entry 4086846

Preview

Coordinates	4086846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 F10 N2 Pd
Calculated formula	C30 H24 F10 N2 Pd
SMILES	[Pd]1([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Role of Silver Salts in Palladium-Catalyzed Arene and Heteroarene C‒H Functionalization Reactions
Authors of publication	Lotz, Monica D.; Camasso, Nicole M.; Canty, Allan J.; Sanford, Melanie S.
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	1
Pages of publication	165
a	10.3964 ± 0.0002 Å
b	10.9403 ± 0.0002 Å
c	12.4107 ± 0.0003 Å
α	97.449 ± 0.001°
β	92.634 ± 0.001°
γ	97.785 ± 0.001°
Cell volume	1383.88 ± 0.05 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
191375 (current)	2017-02-04	cif/ Updating files of 4086846 Original log message: Adding full bibliography for 4086846.cif.	4086846.cif
189672	2017-01-01	cif/ Adding structures of 4086846 via cif-deposit CGI script.	4086846.cif