Crystallography Open Database

Information card for entry 7713125

Preview

Coordinates	7713125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H45 Cl N2 Pd
Calculated formula	C44 H45 Cl N2 Pd
SMILES	[Pd]12(Cl)(=C3N(C(=C(N3c3c(cc(cc3C)C)C)C)C)c3c(cc(cc3C(c3ccccc3)c3ccccc3)C)C)C[CH]2=[CH]1c1ccccc1
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	13.6877 ± 0.0003 Å
b	16.4427 ± 0.0003 Å
c	16.8054 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3782.27 ± 0.14 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
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.	7713125.cif