Crystallography Open Database

Information card for entry 1566079

Preview

Coordinates	1566079.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dimer 5,6-membered palladacycle
Formula	C54.5 H65 Cl5 N12 O8 Pd4
Calculated formula	C54.5 H65 Cl5 N12 O8 Pd4
Title of publication	C(sp3)–H oxygenation via alkoxypalladium(ii) species: an update for the mechanism
Authors of publication	Zhang, Shuaizhong; Zhang, Jinquan; Zou, Hongbin
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	5
Pages of publication	1298 - 1306
a	39.352 ± 0.005 Å
b	14.1869 ± 0.0016 Å
c	22.175 ± 0.002 Å
α	90°
β	96.411 ± 0.006°
γ	90°
Cell volume	12303 ± 2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0574
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
272571 (current)	2022-02-04	cif/ Updating files of 1566079 Original log message: Adding full bibliography for 1566079.cif.	1566079.cif
272166	2022-01-21	cif/ Adding structures of 1566079 via cif-deposit CGI script.	1566079.cif