Crystallography Open Database

Information card for entry 4513870

Preview

Coordinates	4513870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N3 O4 Pd
Calculated formula	C22 H23 N3 O4 Pd
SMILES	[Pd](OC(=O)C)(OC(=O)C)([n]1cccc2C(C)(C)c3cccnc3c12)[n]1ccccc1
Title of publication	Diazafluorenone-Promoted Oxidation Catalysis: Insights into the Role of Bidentate Ligands in Pd-Catalyzed Aerobic Aza-Wacker Reactions.
Authors of publication	White, Paul B.; Jaworski, Jonathan N.; Zhu, Geyunjian Harry; Stahl, Shannon S.
Journal of publication	ACS catalysis
Year of publication	2016
Journal volume	6
Journal issue	5
Pages of publication	3340 - 3348
a	12.472 ± 0.006 Å
b	8.829 ± 0.005 Å
c	19.26 ± 0.008 Å
α	90°
β	90.22 ± 0.03°
γ	90°
Cell volume	2120.8 ± 1.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183559 (current)	2016-06-17	cif/ Updating files of 4513868, 4513869, 4513870 Original log message: Adding full bibliography for 4513868--4513870.cif.	4513870.cif
182265	2016-04-28	cif/ Adding structures of 4513868, 4513869, 4513870 via cif-deposit CGI script.	4513870.cif