Crystallography Open Database

Information card for entry 1554363

Preview

Coordinates	1554363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Cl F3 N2 Pd
Calculated formula	C28 H28 Cl F3 N2 Pd
SMILES	c12ccc(cc1c1ccc3CCCC4=[N]([Pd]2(Cl)[n]1c34)c1c(cccc1C(C)C)C(C)C)C(F)(F)F
Title of publication	Unsymmetrical CNN-palladacycles with geometry-constrained iminopyridyl ligands: an efficient precatalyst in Suzuki coupling for accessing 1,1-diarylalkanes from secondary benzylic bromides
Authors of publication	Jin, Liqun; Wei, Wei; Sun, Nan; Hu, Baoxiang; Shen, Zhenlu; Hu, Xinquan
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	16
Pages of publication	2484
a	18.6245 ± 0.0007 Å
b	13.7023 ± 0.0006 Å
c	22.6048 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5768.7 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1484
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
237157 (current)	2019-11-24	cif/ Adding structures of 1554361, 1554362, 1554363, 1554364 via cif-deposit CGI script.	1554363.cif