Crystallography Open Database

Information card for entry 4345853

Preview

Coordinates	4345853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 B2 F8 N4 Pd S2
Calculated formula	C30 H40 B2 F8 N4 Pd S2
SMILES	[Pd]12([S](c3ccccc3)CCN3C=1N(C=C3)C(C)(C)C)[S](c1ccccc1)CCN1C=2N(C=C1)C(C)(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Palladium(II) Weak-Link Approach Complexes Bearing Hemilabile N-Heterocyclic Carbene-Thioether Ligands.
Authors of publication	Liu, Yuan; Kean, Zachary S.; d'Aquino, Andrea I; Manraj, Yashin D.; Mendez-Arroyo, Jose; Mirkin, Chad A.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	10
Pages of publication	5902 - 5910
a	12.558 ± 0.008 Å
b	12.607 ± 0.008 Å
c	22.224 ± 0.014 Å
α	90°
β	103.499 ± 0.007°
γ	90°
Cell volume	3421 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.97 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
197400 (current)	2017-06-05	cif/ Updating files of 4345853 Original log message: Adding full bibliography for 4345853.cif.	4345853.cif
196191	2017-05-05	cif/ Adding structures of 4345853 via cif-deposit CGI script.	4345853.cif