Information card for entry 7712153

Structure parameters

• Formula: C46 H43 B2 F8 N5 Pd3
• Calculated formula: C44 H40 B2 F8 N4 Pd3
• SMILES: [Pd]1234([Pd]56([N]#CC)([CH]72[CH]1=[CH]1[C]2([Pd]1([N]#CC)([N]#CC)[C]=2(c1ccccc1)c1ccccc1)[CH]5=7)[CH]1[CH]4=[CH]3C([CH]6=1)=C(c1ccccc1)c1ccccc1)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 17.2396 ± 0.0006 Å
• b: 18.0521 ± 0.0007 Å
• c: 15.9775 ± 0.0007 Å
• α: 90°
• β: 108.59 ± 0.0012°
• γ: 90°
• Cell volume: 4712.9 ± 0.3 ų
• Cell temperature: 153.15 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 6
• 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: 0.0784
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No