Crystallography Open Database

Information card for entry 1570833

Preview

Coordinates	1570833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 N O6 P Pd S
Calculated formula	C34 H34 N O6 P Pd S
SMILES	[Pd]1([P](c2ccccc2OC)(c2ccccc2OC)c2ccccc2OC)([NH2]c2ccccc2c2ccccc12)OS(=O)(=O)C
Title of publication	A palladium precatalyst for direct arylation polymerization
Authors of publication	Mirabal, Rafael A.; Buratynski, Javan A.; Scott, Ryan J.; Schipper, Derek J.
Journal of publication	Polymer Chemistry
Year of publication	2024
Journal volume	15
Journal issue	9
Pages of publication	847 - 852
a	27.2958 ± 0.0011 Å
b	10.3051 ± 0.0004 Å
c	25.7535 ± 0.001 Å
α	90°
β	109.129 ± 0.0017°
γ	90°
Cell volume	6844.1 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.326
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
290286 (current)	2024-03-04	cif/ Updating files of 1570833 Original log message: Adding full bibliography for 1570833.cif.	1570833.cif
289202	2024-01-30	cif/ Adding structures of 1570833 via cif-deposit CGI script.	1570833.cif