Crystallography Open Database

Information card for entry 7712477

Preview

Coordinates	7712477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H72 As2 Cl4 O4 Pd
Calculated formula	C53 H72 As2 Cl4 O4 Pd
SMILES	[Pd]([As](c1ccccc1c1c(OC)cccc1OC)(C1CCCCC1)C1CCCCC1)([As](C1CCCCC1)(c1c(cccc1)c1c(OC)cccc1OC)C1CCCCC1)(Cl)Cl.ClCCl
Title of publication	Steric and electronic effects of arsa-Buchwald ligands on Suzuki-Miyaura coupling reaction.
Authors of publication	Sumida, Akifumi; Ogawa, Kenta; Imoto, Hiroaki; Naka, Kensuke
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	9
Pages of publication	2838 - 2844
a	10.8964 ± 0.0004 Å
b	10.9483 ± 0.0005 Å
c	23.1815 ± 0.0011 Å
α	86.695 ± 0.004°
β	83.153 ± 0.003°
γ	80.496 ± 0.003°
Cell volume	2706 ± 0.2 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation probe	x-ray
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
281202 (current)	2023-03-01	cif/ Adding structures of 7712477, 7712478 via cif-deposit CGI script.	7712477.cif