Crystallography Open Database

Information card for entry 2021672

2021671 << 2021672 >> 2021673

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Structure parameters

Chemical name	[1,3-Bis(2-diisopropylaminoethyl)benzimidazol-2-ylidene-κ<i>C</i>^2^]dichlorido(pyridine-κ<i>N</i>)palladium(II)
Formula	C28 H45 Cl2 N5 Pd
Calculated formula	C28 H45 Cl2 N5 Pd
SMILES	[Pd](Cl)(Cl)([n]1ccccc1)=C1N(c2ccccc2N1CCN(C(C)C)C(C)C)CCN(C(C)C)C(C)C
Title of publication	Enhanced π-back-donation resulting in the <i>trans</i> labilization of a pyridine ligand in an N-heterocyclic carbene (NHC) Pd^II^ precatalyst: a case study
Authors of publication	Karabıyık, Hande; Yiğit, Beyhan; Yiğit, Murat; Özdemir, İsmail; Karabıyık, Hasan
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	7
a	10.1029 ± 0.0004 Å
b	15.9363 ± 0.0005 Å
c	19.3855 ± 0.0008 Å
α	90°
β	100.64 ± 0.004°
γ	90°
Cell volume	3067.5 ± 0.2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 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	0.0475
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
216004 (current)	2019-06-15	cif/ hkl/ Adding structures of 2021672 via cif-deposit CGI script.	2021672.cif 2021672.hkl