Information card for entry 7019339

Structure parameters

• Formula: C80 H72 F12 N8 O14 P4 Pd2 S4
• Calculated formula: C80 H72 F12 N8 O14 P4 Pd2 S4
• SMILES: [Pd]12([P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1cc(NC(=O)Nc3c[n]([Pd]4([P](CCC[P]4(c4ccccc4)c4ccccc4)(c4ccccc4)c4ccccc4)[n]4cc(NC(=O)Nc5c[n]2ccc5)ccc4)ccc3)ccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Equipping metallo-supramolecular macrocycles with functional groups: assemblies of pyridine-substituted urea ligands.
• Authors of publication: Troff, Ralf W.; Hovorka, Rainer; Weilandt, Torsten; Lützen, Arne; Cetina, Mario; Nieger, Martin; Lentz, Dieter; Rissanen, Kari; Schalley, Christoph A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 27
• Pages of publication: 8410 - 8420
• a: 15.7089 ± 0.0003 Å
• b: 16.7004 ± 0.0003 Å
• c: 34.7739 ± 0.0006 Å
• α: 85.194 ± 0.001°
• β: 82.836 ± 0.001°
• γ: 88.75 ± 0.001°
• Cell volume: 9019.1 ± 0.3 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.1532
• Residual factor for significantly intense reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.3137
• Weighted residual factors for all reflections included in the refinement: 0.3438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No