Crystallography Open Database

Information card for entry 4107966

Preview

Coordinates	4107966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 Cl6 O8 P Pd S
Calculated formula	C28 H29 Cl6 O8 P Pd S
SMILES	[Pd]12([P](c3c(cccc3)OC)(c3c(cccc3)OC)c3c(cccc3)S(=O)(=O)O1)C(C(=O)OC)CC(=[O]2)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Regiocontrolled Copolymerization of Methyl Acrylate with Carbon Monoxide
Authors of publication	Akifumi Nakamura; Kagehiro Munakata; Takuya Kochi; Kyoko Nozaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	8128 - 8129
a	10.889 ± 0.0019 Å
b	16.683 ± 0.002 Å
c	19.004 ± 0.003 Å
α	90°
β	98.215 ± 0.003°
γ	90°
Cell volume	3416.9 ± 0.9 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93 ± 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	0.1028
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178825 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/79.	4107966.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107966.cif
56293	2012-05-10	cif/ Adding structures of 4107966 via cif-deposit CGI script.	4107966.cif