Crystallography Open Database

Information card for entry 4513911

Preview

Coordinates	4513911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cl2 Pd2
Calculated formula	C18 H18 Cl2 Pd2
SMILES	[Pd]123([Cl][Pd]45([Cl]1)C[CH]5=[CH]4c1ccccc1)[CH](=[CH]2C3)c1ccccc1
Title of publication	Palladium-Catalyzed Allylic Amidation with N-Heterocycles via sp3C–H Oxidation
Authors of publication	Vemula, Sandeep R.; Kumar, Dinesh; Cook, Gregory R.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	8
Pages of publication	5295
a	10.1578 ± 0.0003 Å
b	10.4643 ± 0.0004 Å
c	16.6141 ± 0.0005 Å
α	90°
β	90.274 ± 0.002°
γ	90°
Cell volume	1765.96 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1895
Weighted residual factors for all reflections included in the refinement	0.1959
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
296176 (current)	2024-12-02	Marked attached hydrogen atoms in entry 4513911 after consulting the original publication. Updated the '_chemical_formula_sum', '_chemical_formula_moiety' and '_chemical_formula_weight' data item values accordingly.	4513911.cif
186951	2016-10-05	cif/ Updating files of 4513910, 4513911 Original log message: Adding full bibliography for 4513910--4513911.cif.	4513911.cif
184503	2016-07-19	cif/ Adding structures of 4513911 via cif-deposit CGI script.	4513911.cif