Crystallography Open Database

Information card for entry 7127278

Preview

Coordinates	7127278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 Cl2 O2.67 P2 Pd2
Calculated formula	C42 H44 Cl2 O2.66667 P2 Pd2
Title of publication	Secondary phosphine oxide-triggered selective oxygenation of a benzyl ligand on palladium.
Authors of publication	Oka, Sayaka; Shigehiro, Yuma; Kataoka, Yasutaka; Ura, Yasuyuki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	85
Pages of publication	12977 - 12980
a	10.05 ± 0.004 Å
b	13.715 ± 0.005 Å
c	23.78 ± 0.008 Å
α	78.415 ± 0.007°
β	81.104 ± 0.007°
γ	86.079 ± 0.007°
Cell volume	3170 ± 2 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0894
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.1888
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
260670 (current)	2021-01-07	cif/ Updating files of 7127277, 7127278 Original log message: Adding full bibliography for 7127277--7127278.cif.	7127278.cif
256510	2020-09-18	cif/ Adding structures of 7127277, 7127278 via cif-deposit CGI script.	7127278.cif