Crystallography Open Database

Information card for entry 1514801

Preview

Coordinates	1514801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 Cl3 N O6 Pd S
Calculated formula	C24 H28 Cl3 N O6 Pd S
SMILES	[Pd]1([S](=O)(c2ccc(cc2)C)c2ccccc2C2=[N]1[C@H](CO2)C(C)C)(OC(=O)C)OC(=O)C.C(Cl)(Cl)Cl
Title of publication	Aromatic C‒H coupling with hindered arylboronic acids by Pd/Fe dual catalysts
Authors of publication	Yamaguchi, Kazuya; Kondo, Hiroki; Yamaguchi, Junichiro; Itami, Kenichiro
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	9
Pages of publication	3753
a	9.3736 ± 0.001 Å
b	15.178 ± 0.0011 Å
c	10.1053 ± 0.0009 Å
α	90°
β	107.302 ± 0.004°
γ	90°
Cell volume	1372.7 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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 all reflections	0.0289
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514801.cif
110269	2014-04-18	cif/ Adding structures of 1514801 via cif-deposit CGI script.	1514801.cif