Crystallography Open Database

Information card for entry 4516025

Preview

Coordinates	4516025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H31 Cl2 N3 Pd
Calculated formula	C24 H31 Cl2 N3 Pd
SMILES	[Pd](=C(Nc1c(cc(cc1C)C)C)N1CCCC1)(Cl)(Cl)C#[N]c1c(cc(cc1C)C)C
Title of publication	One-Pot Tandem Hiyama Alkynylation/Cyclizations by Palladium(II) Acyclic Diaminocarbene (ADC) Complexes Yielding Biologically Relevant Benzofuran Scaffolds.
Authors of publication	Singh, Chandan; Prakasham, A. P.; Gangwar, Manoj Kumar; Butcher, Raymond J.; Ghosh, Prasenjit
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	2
Pages of publication	1740 - 1756
a	14.7426 ± 0.0006 Å
b	8.5735 ± 0.0003 Å
c	19.6079 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2478.35 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
226062 (current)	2019-11-10	cif/ Adding structures of 4516024, 4516025, 4516026 via cif-deposit CGI script.	4516025.cif