Crystallography Open Database

Information card for entry 1566339

Preview

Coordinates	1566339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H47 B N2 P2 Pd
Calculated formula	C25 H47 B N2 P2 Pd
SMILES	[Pd]12([P](CN3c4ccccc4N(B23)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)C
Title of publication	Ligand and solvent effects on CO2 insertion into group 10 metal alkyl bonds
Authors of publication	Deziel, Anthony P.; Espinosa, Matthew R.; Pavlovic, Ljiljana; Charboneau, David J.; Hazari, Nilay; Hopmann, Kathrin H.; Mercado, Brandon Q.
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	8
Pages of publication	2391 - 2404
a	11.9139 ± 0.0001 Å
b	14.4308 ± 0.0002 Å
c	32.1655 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5530.12 ± 0.12 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 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	0.0408
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273350 (current)	2022-03-05	cif/ Updating files of 1566334, 1566335, 1566336, 1566337, 1566338, 1566339 Original log message: Adding full bibliography for 1566334--1566339.cif.	1566339.cif
272892	2022-02-10	cif/ Adding structures of 1566334, 1566335, 1566336, 1566337, 1566338, 1566339 via cif-deposit CGI script.	1566339.cif