Crystallography Open Database

Information card for entry 7712149

Preview

Coordinates	7712149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H40 B2 F8 N4 O4 Pd2
Calculated formula	C42 H40 B2 F8 N4 O4 Pd2
SMILES	[Pd]1234([Pd]56([N]#CC)([CH]7=[CH]5C([CH]4=[CH]17)=C(c1ccccc1)c1ccccc1)[CH]1C([CH]3=[CH]2[CH]6=1)=C(c1ccccc1)c1ccccc1)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=N(=O)C.O=N(=O)C
Title of publication	Di- and trinuclear sandwich complexes of a cross-conjugated fulvene.
Authors of publication	Kudo, Eiji; Oba, Yuki; Yamamoto, Koji; Murahashi, Tetsuro
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	6
Pages of publication	1568 - 1573
a	31.0364 ± 0.0017 Å
b	14.37 ± 0.0009 Å
c	19.341 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	8626 ± 0.9 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153.15 K
Number of distinct elements	7
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1433
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.2127
Weighted residual factors for all reflections included in the refinement	0.2496
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
283295 (current)	2023-05-05	cif/ Updating files of 7712149, 7712150, 7712151, 7712152, 7712153 Original log message: Adding full bibliography for 7712149--7712153.cif.	7712149.cif
280423	2023-01-19	cif/ Adding structures of 7712149, 7712150, 7712151, 7712152, 7712153 via cif-deposit CGI script.	7712149.cif