Crystallography Open Database

Information card for entry 2105312

Preview

Coordinates	2105312.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(thenoyltrifluoroacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) tetrafluoroborate
Formula	C16 H16 B F7 O2 Pd S
Calculated formula	C16 H16 B F7 O2 Pd S
SMILES	[CH]12=[CH]3CC[CH]4=[CH](CC1)[Pd]1234[O]=C(C=C(c2cccs2)O1)C(F)(F)F.[B](F)(F)(F)[F-]
Title of publication	Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters
Authors of publication	Hill, Tania N.; Roodt, Andreas; Steyl, Gideon
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	1
Pages of publication	36 - 42
a	10.0528 ± 0.0003 Å
b	16.6333 ± 0.0006 Å
c	13.16 ± 0.0003 Å
α	90°
β	125.684 ± 0.002°
γ	90°
Cell volume	1787.35 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0324
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2105312.cif
75301	2013-03-09	cif/ Adding structures of 2105309, 2105310, 2105311, 2105312, 2105313 via cif-deposit CGI script.	2105312.cif