Crystallography Open Database

Information card for entry 4085682

Preview

Coordinates	4085682.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	K^2^(2-triphenylphosphinimine-5-methylbenzenesulfonate) palladium(methyl)(4-tbutylpyridine)
Chemical name	K^2^(2-triphenylphosphinimine-5-methylbenzenesulfonate) palladium(methyl)(4-tbutylpyridine)
Formula	C35 H37 N2 O3 P Pd S
Calculated formula	C35 H37 N2 O3 P Pd S
SMILES	[Pd]1(OS(=O)(=O)c2cc(ccc2[N]1=P(c1ccccc1)(c1ccccc1)c1ccccc1)C)([n]1ccc(cc1)C(C)(C)C)C
Title of publication	Synthesis and Reactivity of Neutral Palladium(II) Alkyl Complexes that Contain Phosphinimine-Arenesulfonate Ligands
Authors of publication	Burns, Christopher T.; Shang, Suisheng; Mashuta, Mark S.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	10
Pages of publication	1844
a	17.86211 ± 0.00017 Å
b	17.52994 ± 0.00015 Å
c	21.0147 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6580.16 ± 0.1 Å³
Cell temperature	100.05 ± 0.1 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
141377 (current)	2015-07-09	cif/ Updating files of 4085682, 4085683 Original log message: Adding full bibliography for 4085682--4085683.cif.	4085682.cif
136063	2015-05-12	cif/ Adding structures of 4085682, 4085683 via cif-deposit CGI script.	4085682.cif