Crystallography Open Database

Information card for entry 4088690

Preview

Coordinates	4088690.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonlm36
Chemical name	(dippe)Pd(Ph)(CNBEt3)
Formula	C27 H52 B N P2 Pd
Calculated formula	C27 H52 B N P2 Pd
SMILES	[Pd]1([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[N][B](CC)(CC)CC)c1ccccc1
Title of publication	C‒CN Bond Cleavage Using Palladium Supported by a Dippe Ligand
Authors of publication	Munjanja, Lloyd; Torres-López, Coralys; Brennessel, William W.; Jones, William D.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	2010
a	15.9698 ± 0.0013 Å
b	17.7847 ± 0.0015 Å
c	21.9529 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	6235 ± 0.9 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	6
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	0.0716
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
237767 (current)	2019-11-24	cif/ Adding structures of 4088687, 4088688, 4088689, 4088690 via cif-deposit CGI script.	4088690.cif