Crystallography Open Database

Information card for entry 1570781

Preview

Coordinates	1570781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H65 Cl F6 P5 Pd3 Sb
Calculated formula	C78 H65 Cl F6 P5 Pd3 Sb
SMILES	[Pd]123([Pd]4([Pd]1([P]2(c1ccccc1)c1ccccc1)([Cl]4)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([P]3(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[Sb]([F-])(F)(F)(F)(F)F
Title of publication	Evidence for Suzuki-Miyaura cross-couplings catalyzed by ligated Pd<sub>3</sub>-clusters: from cradle to grave.
Authors of publication	Jeddi, Neda; Scott, Neil W. J.; Tanner, Theo; Beaumont, Simon K.; Fairlamb, Ian J. S.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	8
Pages of publication	2763 - 2777
a	15.28922 ± 0.00015 Å
b	16.70934 ± 0.00013 Å
c	27.2586 ± 0.0002 Å
α	90°
β	93.5087 ± 0.0008°
γ	90°
Cell volume	6950.78 ± 0.1 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 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	0.0366
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290110 (current)	2024-03-04	cif/ Updating files of 1570781 Original log message: Adding full bibliography for 1570781.cif.	1570781.cif
289087	2024-01-16	cif/ Adding structures of 1570781 via cif-deposit CGI script.	1570781.cif