Crystallography Open Database

Information card for entry 2023501

2023500 << 2023501 >> 2023502

Preview

Coordinates	2023501.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(3,5-Dinitrophenyl)iodidobis(triphenylphosphane)palladium(II) ethyl acetate monosolvate
Formula	C46 H41 I N2 O6 P2 Pd
Calculated formula	C46 H41 I N2 O6 P2 Pd
SMILES	I[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(c1cc(N(=O)=O)cc(N(=O)=O)c1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCC)C
Title of publication	Phenyl palladium(II) iodide complexes isolated after Sonogashira coupling of iodobenzenes with terminal alkynes
Authors of publication	Bosch, Eric
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	6
a	11.7692 ± 0.0007 Å
b	34.87 ± 0.002 Å
c	10.4381 ± 0.0006 Å
α	90°
β	99.92 ± 0.001°
γ	90°
Cell volume	4219.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.0549
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
299652 (current)	2025-05-14	cif/ Adding structures of 2023500, 2023501, 2023502, 2023503 via cif-deposit CGI script.	2023501.cif