Crystallography Open Database

Information card for entry 7045636

Preview

Coordinates	7045636.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Pd(CH2CMe2C6H5)(κ3-N,N',O-OC6H4N=CH(2-C5H4N))]
Formula	C28 H28 N2 O Pd
Calculated formula	C28 H28 N2 O Pd
SMILES	[Pd]12([n]3c(C=[N]2c2c(O1)cccc2)cccc3)CC(C)(C)c1ccccc1.c1ccccc1
Title of publication	Mild and selective Pd-Ar protonolysis and C-H activation promoted by a ligand aryloxide group.
Authors of publication	Behnia, Ava; Fard, Mahmood A.; Blacquiere, Johanna M.; Puddephatt, Richard J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	10
Pages of publication	3538 - 3548
a	6.515 ± 0.002 Å
b	18.388 ± 0.007 Å
c	18.995 ± 0.007 Å
α	90°
β	91.858 ± 0.01°
γ	90°
Cell volume	2274.4 ± 1.4 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.0952
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229240 (current)	2019-11-17	cif/ Updating files of 7045635, 7045636, 7045637 Original log message: Adding full bibliography for 7045635--7045637.cif.	7045636.cif
206417	2018-02-14	cif/ Adding structures of 7045635, 7045636, 7045637 via cif-deposit CGI script.	7045636.cif