Crystallography Open Database

Information card for entry 4513868

Preview

Coordinates	4513868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19.16 N2 O4.58 Pd
Calculated formula	C16 H19 N2 O4.5793 Pd
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	14.136 ± 0.004 Å
b	9.529 ± 0.003 Å
c	25.085 ± 0.008 Å
α	90°
β	94.09 ± 0.017°
γ	90°
Cell volume	3370.4 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 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	0.0226
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.0508
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	4513868.cif
183559	2016-06-17	cif/ Updating files of 4513868, 4513869, 4513870 Original log message: Adding full bibliography for 4513868--4513870.cif.	4513868.cif
182265	2016-04-28	cif/ Adding structures of 4513868, 4513869, 4513870 via cif-deposit CGI script.	4513868.cif