Information card for entry 7019338

Structure parameters

• Formula: C30 H52 N16 O18 Pd2
• Calculated formula: C30 H42 N15 O14 Pd2
• SMILES: c1c2cc(c[n]1[Pd]1([NH2]CC[NH2]1)[n]1cc(cc(c1)C)NC(=O)Nc1c[n](cc(c1)C)[Pd]1([NH2]CC[NH2]1)[n]1cc(cc(c1)C)NC(=O)N2)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O
• 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: 13.577 ± 0.004 Å
• b: 15.891 ± 0.005 Å
• c: 20.526 ± 0.006 Å
• α: 90°
• β: 91.995 ± 0.007°
• γ: 90°
• Cell volume: 4426 ± 2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No