Crystallography Open Database

Information card for entry 4065543

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Coordinates	4065543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H64 Cl4 Fe O2 P2 Pd
Calculated formula	C49 H64 Cl4 Fe O2 P2 Pd
SMILES	[Pd]1(Cl)(Cl)[P](C2CCCCC2)(C2CCCCC2)[C@H](C)[c]23[c]4([Fe]56789%102([cH]3[cH]5[cH]46)[cH]2[cH]7[cH]8[cH]9[cH]%102)[P]1(c1cc(c(OC)c(c1)C)C)c1cc(c(OC)c(c1)C)C.ClCCl.c1ccccc1
Title of publication	Pd/Josiphos-Catalyzed Enantioselective α-Arylation of Silyl Ketene Acetals and Mechanistic Studies on Transmetalation and Enantioselection
Authors of publication	Kobayashi, Kenya; Yamamoto, Yasunori; Miyaura, Norio
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	22
Pages of publication	6323
a	11.0323 ± 0.0005 Å
b	18.961 ± 0.0007 Å
c	12.4461 ± 0.0005 Å
α	90°
β	108.62 ± 0.0012°
γ	90°
Cell volume	2467.24 ± 0.18 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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