Crystallography Open Database

Information card for entry 4068137

Preview

Coordinates	4068137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H59 I N O3 P Pd
Calculated formula	C39 H59 I N O3 P Pd
SMILES	[Pd]1(I)(c2ccc(cc2)N(=O)=O)[P](C(C)(C)C)(C(C)(C)C)c2c(cccc2)[C]21=C(C=C(C=C2C(C)C)C(C)C)C(C)C.CCOCC
Title of publication	Syntheses and Thermolysis of Arylpalladium Hydroxide Complexes: Implications for C(sp2)‒OH Bond-Forming Reductive Elimination To Generate Phenol Derivatives
Authors of publication	Hayashi, Yumi; Wada, Shinji; Yamashita, Makoto; Nozaki, Kyoko
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	3
Pages of publication	1073
a	11.387 ± 0.004 Å
b	11.486 ± 0.004 Å
c	15.199 ± 0.005 Å
α	97.975 ± 0.005°
β	98.133 ± 0.005°
γ	97.338 ± 0.005°
Cell volume	1926.7 ± 1.1 Å³
Cell temperature	103.15 K
Ambient diffraction temperature	103 ± 2 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 all reflections	0.0685
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
178571 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/81.	4068137.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068137.cif
38091	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068137, 4068138, 4068139, 4068140, 4068141, 4068142 via cif-deposit CGI script.	4068137.cif