Crystallography Open Database

Information card for entry 1565730

Preview

Coordinates	1565730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 F I2 N3 Pd
Calculated formula	C21 H20 F I2 N3 Pd
SMILES	[Pd](I)(I)([n]1ccccc1)c1n2c([n+](c1c1ccc(F)cc1)CC)cc(C)cc2
Title of publication	A comparison between (a/n-NHC)PdX2(pyridine) and (a/n-NHC)2PdX2 (X = I, Cl) type complexes of abnormal fused-bicyclic imidazo[1,2-a]pyridine based N-heterocyclic carbene (a-NHC) and of normal imidazole based N-heterocyclic carbene (n-NHC) ligands in the Suzuki-Miyaura coupling reactions
Authors of publication	Modak, Sudipta; Borah, Suchibrata; Prakasham, A.P.; Shaikh, Mobin M.; Butcher, Raymond J.; Gangwar, Manoj; Ghosh, Prasenjit
Journal of publication	Inorganica Chimica Acta
Year of publication	2019
Journal volume	498
Pages of publication	119090
a	10.8346 ± 0.0003 Å
b	9.3139 ± 0.0002 Å
c	22.1383 ± 0.0007 Å
α	90°
β	93.977 ± 0.002°
γ	90°
Cell volume	2228.65 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0616
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0556
Weighted residual factors for all reflections included in the refinement	0.0597
Goodness-of-fit parameter for all reflections included in the refinement	0.827
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
271384 (current)	2021-12-14	cif/ Adding structures of 1565728, 1565729, 1565730, 1565731 via cif-deposit CGI script.	1565730.cif