Crystallography Open Database

Information card for entry 4089680

Preview

Coordinates	4089680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 B2 Br2 F8 N4 Pd2
Calculated formula	C32 H36 B2 Br2 F8 N4 Pd2
SMILES	[CH]12=[CH]3[Pd]42(C1C(=CC=C3)[n]1cc(cc(C)c1)C)[Br][Pd]12([CH]3=[CH]1C=CC=C(C23)[n]1cc(cc(c1)C)C)[Br]4.[B](F)(F)(F)[F-].N#CC.[B](F)(F)(F)[F-].N#CC
Title of publication	Structure and Dynamics of Imidazolium- and Pyridinium-Substituted η3-Cycloheptatrienide-Pd Complexes
Authors of publication	Jandl, Christian; Öfele, Karl; Kühn, Fritz E.; Herrmann, Wolfgang A.; Pöthig, Alexander
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	22
Pages of publication	6398
a	27.2805 ± 0.0006 Å
b	7.3988 ± 0.0002 Å
c	18.4856 ± 0.0004 Å
α	90°
β	103.034 ± 0.001°
γ	90°
Cell volume	3635.06 ± 0.15 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0194
Residual factor for significantly intense reflections	0.0164
Weighted residual factors for significantly intense reflections	0.0383
Weighted residual factors for all reflections included in the refinement	0.0394
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
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
243719 (current)	2019-11-26	cif/ Adding structures of 4089672, 4089673, 4089674, 4089675, 4089676, 4089677, 4089678, 4089679, 4089680 via cif-deposit CGI script.	4089680.cif