Crystallography Open Database

Information card for entry 7710741

Preview

Coordinates	7710741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H108 Cl2 N O29 P Pd
Calculated formula	C64 H108 Cl2 N O29 P Pd
SMILES	[C@H]12[C@@H]([C@H]([C@H]3[C@@H](C[P@@]4(C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O3)O5)OC)OC)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](COC)O3)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](COC)O3)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](COC)O3)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](COC)O3)O1)OC)OC)OC)OC)OC)OC)OC)OC)c1ccccc1[N](C)(C)[Pd]4(Cl)Cl)O2)OC)OC.CC(=O)CC
Title of publication	A cavity-shaped <i>cis</i>-chelating P,N ligand for highly selective nickel-catalysed ethylene dimerisation.
Authors of publication	Li, Yang; Pelzer, Katrin; Sechet, Damien; Creste, Geordie; Matt, Dominique; Braunstein, Pierre; Armspach, Dominique
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
a	14.9237 ± 0.0006 Å
b	17.5343 ± 0.0007 Å
c	15.725 ± 0.0006 Å
α	90°
β	101.063 ± 0.001°
γ	90°
Cell volume	4038.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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
276837 (current)	2022-07-23	cif/ Adding structures of 7710741, 7710742, 7710743, 7710744, 7710745, 7710746 via cif-deposit CGI script.	7710741.cif