Crystallography Open Database

Information card for entry 7132127

Preview

Coordinates	7132127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H74 N2 Pd
Calculated formula	C59 H74 N2 Pd
SMILES	[Pd]12(=C3N(c4c(C(C)C)cccc4C(C)C)C(C)(CC3(C(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C)C)c1c(cc3c(cccc3)c1)C2.c1ccccc1.c1ccccc1
Title of publication	Swift C–C Bond Insertion by a 12-Electron Palladium(0) Surrogate
Authors of publication	Breitwieser, Kevin; Dankert, Fabian; Gruenwald, Annette; Mayer, Paula R.; Heinemann, Frank; Munz, Dominik
Journal of publication	Chemical Communications
Year of publication	2023
a	17.2411 ± 0.0012 Å
b	18.2386 ± 0.0011 Å
c	32.1839 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	10120.3 ± 1.1 Å³
Cell temperature	152.65 K
Ambient diffraction temperature	152.65 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2131
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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
286338 (current)	2023-09-15	cif/ Adding structures of 7132127, 7132128, 7132129, 7132130, 7132131 via cif-deposit CGI script.	7132127.cif