Information card for entry 7712189

Structure parameters

• Formula: C39 H38 B F4 I N10 O6 Pd
• Calculated formula: C39 H38 B F4 I N10 O6 Pd
• SMILES: [n]12c3cccc1c1[n]4nn(c1)CCOc1ccc(OCCNC(=O)c5cc(C(=O)NCCOc6ccc(OCCn7cc3[n]([Pd]24I)n7)cc6)ccc5)cc1.[B](F)(F)(F)[F-].N#CC
• Title of publication: Supramolecular chemistry of two new bis(1,2,3-triazolyl)pyridine macrocycles: metal complexation, self-assembly and anion binding.
• Authors of publication: David, Arthur H. G.; Goodwin, Rosemary J.; White, Nicholas G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1902 - 1912
• a: 9.66 ± 0.019 Å
• b: 13.938 ± 0.003 Å
• c: 17.09 ± 0.003 Å
• α: 109.45 ± 0.03°
• β: 100.95 ± 0.03°
• γ: 100.13 ± 0.03°
• Cell volume: 2058 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections: 0.2555
• Weighted residual factors for significantly intense reflections: 0.2097
• Weighted residual factors for all reflections included in the refinement: 0.2522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9846
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No