Information card for entry 7103314

Structure parameters

• Formula: C30 H38 B2 F8 N2 O8 Pd3
• Calculated formula: C30 H38 B2 F8 N2 O8 Pd3
• SMILES: [B](F)(F)(F)[F-].[N](#CC)[Pd]1234[CH](=[CH]1[C]15=[C]6([CH]78=[CH](C(=O)OC)[Pd]9%107([CH](=[CH]9[C]79=[C]%11([CH]2(=[CH]3C(=O)OC)[Pd]4568%109%11)CCC7)C(=O)OC)[N]#CC)CCC1)C(=O)OC.[B](F)(F)(F)[F-]
• Title of publication: Structures of two haptotropic isomers generated by the sliding of 1,3,5-triene ligands on a Pd-Pd-Pd chain.
• Authors of publication: Murahashi, Tetsuro; Mino, Yukari; Chiyoda, Koji; Ogoshi, Sensuke; Kurosawa, Hideo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 34
• Pages of publication: 4061 - 4063
• a: 10.3565 ± 0.0001 Å
• b: 12.3481 ± 0.0003 Å
• c: 14.3451 ± 0.0003 Å
• α: 90°
• β: 95.92 ± 0.002°
• γ: 90°
• Cell volume: 1824.71 ± 0.06 ų
• Cell temperature: 293.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.759
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No