Crystallography Open Database

Information card for entry 4083814

Preview

Coordinates	4083814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H37 Cl2 I O2 P2 Pd
Calculated formula	C43 H37 Cl2 I O2 P2 Pd
SMILES	I[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(O)cccc1O.ClCCl
Title of publication	PCP Pincer Palladium Complexes and Their Catalytic Properties: Synthesis via the Electrophilic Ligand Introduction Route
Authors of publication	Kimura, Tsutomu; Uozumi, Yasuhiro
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	20
Pages of publication	4883
a	11.877 ± 0.01 Å
b	12.266 ± 0.01 Å
c	13.875 ± 0.011 Å
α	90.175 ± 0.012°
β	94.556 ± 0.009°
γ	99.764 ± 0.012°
Cell volume	1985 ± 3 Å³
Cell temperature	173.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.247
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.	4083814.cif
118756	2014-06-30	cif/ Adding structures of 4083814, 4083815, 4083816, 4083817, 4083818, 4083819, 4083820 via cif-deposit CGI script.	4083814.cif