Crystallography Open Database

Information card for entry 1554364

Preview

Coordinates	1554364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H39 Cl N2 Pd
Calculated formula	C48 H39 Cl N2 Pd
SMILES	c12ccccc1c1ccc3CCCC4c3[n]1[Pd]2([N]=4c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)Cl
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	18.9753 ± 0.0007 Å
b	19.6328 ± 0.0008 Å
c	20.1865 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	7520.2 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.0436
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
237157 (current)	2019-11-24	cif/ Adding structures of 1554361, 1554362, 1554363, 1554364 via cif-deposit CGI script.	1554364.cif