Crystallography Open Database

Information card for entry 7713126

Preview

Coordinates	7713126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 Cl N2 Pd
Calculated formula	C27 H35 Cl N2 Pd
SMILES	[Pd]12(Cl)(=C3N(C(=C(N3c3ccccc3C(C)C)C)C)c3ccccc3C(C)(C)C)C[CH]1=[CH2]2
Title of publication	C2-Symmetric Atropisomeric N-Heterocyclic Carbene-Palladium(II) Complexes: Synthesis, Chiral Resolution and Application in enantioselective α-Arylation of Amides
Authors of publication	Kong, Lingyu; Chou, Yajie; ALBALAT, Muriel; Jean, Marion; Vanthuyne, Nicolas; Nava, Paola; Humbel, Stéphane; Clavier, Hervé
Journal of publication	Dalton Transactions
Year of publication	2023
a	8.91439 ± 0.00018 Å
b	11.5588 ± 0.0002 Å
c	13.5263 ± 0.0003 Å
α	70.3306 ± 0.0019°
β	83.4315 ± 0.0017°
γ	80.1947 ± 0.0016°
Cell volume	1290.8 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
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
283948 (current)	2023-05-23	cif/ Adding structures of 7713119, 7713120, 7713121, 7713122, 7713123, 7713124, 7713125, 7713126, 7713127, 7713128, 7713129 via cif-deposit CGI script.	7713126.cif