Crystallography Open Database

Information card for entry 7715577

Preview

Coordinates	7715577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H54 B2 Cl5 D F8 N6 P2 Pd
Calculated formula	C51 H54 B2 Cl5 D F8 N6 P2 Pd
SMILES	[Pd](Cl)(Cl)([P](c1n(n[n+](c1CCC)c1ccc(cc1)C)C)(c1ccccc1)c1ccccc1)[P](c1n(n[n+](c1CCC)c1ccc(cc1)C)C)(c1ccccc1)c1ccccc1.ClC(Cl)(Cl)[2H].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Towards structurally versatile mesoionic N-heterocyclic olefin ligands and their coordination to palladium, gold, and boron hydride.
Authors of publication	Ževart, Tisa; Pinter, Balazs; Lozinšek, Matic; Urankar, Damijana; Jansen-van Vuuren, Ross D; Košmrlj, Janez
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	21
Pages of publication	8915 - 8925
a	18.7815 ± 0.0003 Å
b	12.9118 ± 0.0002 Å
c	23.7001 ± 0.0004 Å
α	90°
β	101.414 ± 0.0016°
γ	90°
Cell volume	5633.69 ± 0.16 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1056
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.2641
Weighted residual factors for all reflections included in the refinement	0.2717
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
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
293145 (current)	2024-07-05	cif/ Updating files of 7715576, 7715577 Original log message: Adding full bibliography for 7715576--7715577.cif.	7715577.cif
290704	2024-03-29	cif/ Adding structures of 7715576, 7715577 via cif-deposit CGI script.	7715577.cif