Crystallography Open Database

Information card for entry 4511628

Preview

Coordinates	4511628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 N O6 P Pd S
Calculated formula	C31 H34 N O6 P Pd S
SMILES	c12c(cccc1)[P@@](c1c(cccc1)OC)(c1ccc(cc1)CO[C@@H]1CCCCO1)[Pd](C)([n]1ccccc1)OS2(=O)=O.c12c(cccc1)[P@](c1c(cccc1)OC)(c1ccc(cc1)CO[C@H]1CCCCO1)[Pd](C)([n]1ccccc1)OS2(=O)=O
Title of publication	Solid-Supported Single-Component Pd(II) Catalysts for Polar Monomer Insertion Copolymerization
Authors of publication	Wucher, Philipp; Schwaderer, Judith B.; Mecking, Stefan
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	8
Pages of publication	2672
a	15.784 ± 0.0009 Å
b	10.3015 ± 0.0005 Å
c	19.7923 ± 0.0009 Å
α	90°
β	90.938 ± 0.004°
γ	90°
Cell volume	3217.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0954
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.2061
Weighted residual factors for all reflections included in the refinement	0.2189
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179663 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16.	4511628.cif
121129	2014-08-05	cif/ Updating files of 4511628, 4511629, 4511630, 4511631 Original log message: Adding full bibliography for 4511628--4511631.cif.	4511628.cif
120358	2014-07-15	cif/ Adding structures of 4511628, 4511629, 4511630, 4511631 via cif-deposit CGI script.	4511628.cif