Information card for entry 7712149

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 ų
• 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 Fobs: No