Crystallography Open Database

Information card for entry 4085092

Preview

Coordinates	4085092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 O5 P Pd
Calculated formula	C31 H33 O5 P Pd
SMILES	[Pd]1([P](c2c(cccc2)OC)(c2ccccc2OC)c2c([O]1C)cccc2)(OC(=O)C)c1c(cccc1C)C
Title of publication	Remarkable Ligand Effect of P(2-MeOC6H4)3on Palladium-Catalyzed Direct Arylation
Authors of publication	Wakioka, Masayuki; Nakamura, Yuki; Montgomery, Michelle; Ozawa, Fumiyuki
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	1
Pages of publication	198
a	14.9591 ± 0.0015 Å
b	16.4861 ± 0.0018 Å
c	23.666 ± 0.003 Å
α	81.235 ± 0.004°
β	78.161 ± 0.004°
γ	76.153 ± 0.003°
Cell volume	5513.4 ± 1.1 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
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
178739 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/50.	4085092.cif
130793	2015-02-04	cif/ Updating files of 4085091, 4085092 Original log message: Adding full bibliography for 4085091--4085092.cif.	4085092.cif
129243	2014-12-30	cif/ Adding structures of 4085091, 4085092 via cif-deposit CGI script.	4085092.cif