Information card for entry 7025796

Structure parameters

• Formula: C98 H84 B4 F16 N25 O0.5 Pd2
• Calculated formula: C98 H84 B4 F16 N25 O0.5 Pd2
• SMILES: c1ccccc1Cn1cc2[n](n1)[Pd]13[n]4c(cn(Cc5ccccc5)n4)c4cc(c5[n](nn(Cc6ccccc6)c5)[Pd]([n]5c(cn(Cc6ccccc6)n5)c5cc(ccc5)c5[n]1nn(c5)Cc1ccccc1)([n]1nn(cc1c1cc2ccc1)Cc1ccccc1)[n]1c(c2cc(c5[n]3nn(Cc3ccccc3)c5)ccc2)cn(Cc2ccccc2)n1)ccc4.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
• Title of publication: Use of di-1,4-substituted-1,2,3-triazole "click" ligands to self-assemble dipalladium(II) coordinatively saturated, quadruply stranded helicate cages.
• Authors of publication: Crowley, James D.; Gavey, Emma L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 17
• Pages of publication: 4035 - 4037
• a: 30.5603 ± 0.0016 Å
• b: 30.6231 ± 0.0016 Å
• c: 22.7124 ± 0.0013 Å
• α: 90°
• β: 111.738 ± 0.003°
• γ: 90°
• Cell volume: 19743.9 ± 1.9 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 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: 0.0653
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No