Crystallography Open Database

Information card for entry 4072202

Preview

Coordinates	4072202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H47 Br O6 P2 Pd S2
Calculated formula	C48 H47 Br O6 P2 Pd S2
SMILES	[Pd](Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cccc1C(=O)O)C(=O)O.S(=O)(C)C.S(=O)(C)C
Title of publication	Synthesis of [2,6-Bis(2-oxazolinyl)phenyl]palladium Complexes via the Ligand Introduction Route
Authors of publication	Kimura, Tsutomu; Uozumi, Yasuhiro
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	19
Pages of publication	5159
a	13.392 ± 0.002 Å
b	18.203 ± 0.003 Å
c	19.051 ± 0.003 Å
α	90°
β	95.945 ± 0.003°
γ	90°
Cell volume	4619.2 ± 1.3 Å³
Cell temperature	173.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.044
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4072202.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072202.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072202.cif
44290	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072202, 4072203, 4072204, 4072205 via cif-deposit CGI script.	4072202.cif