Information card for entry 7026317

Structure parameters

• Formula: C64 H96 N20 O48 Pd2
• Calculated formula: C64 H64 N18 O44 Pd2
• SMILES: [n]12cc(ccc1)C(=O)N1CCN(C(=O)c3ccc[n](c3)[Pd]34[n]5cccc(c5)C(=O)N5CCN(CC5)C(=O)c5c[n]([Pd]2([n]2cc(C(=O)N6CCN(C(=O)c7ccc[n]3c7)CC6)ccc2)[n]2cc(C(=O)N3CCN(C(=O)c6ccc[n]4c6)CC3)ccc2)ccc5)CC1.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Conformation of N,N'-bis(3-pyridylformyl)piperazine and spontaneous formation of a saturated quadruple stranded metallohelicate.
• Authors of publication: Sahoo, Himansu Sekhar; Chand, Dillip Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 31
• Pages of publication: 7223 - 7225
• a: 17.0336 ± 0.0007 Å
• b: 17.0336 ± 0.0007 Å
• c: 17.5784 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5100.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.187
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2131
• Weighted residual factors for all reflections included in the refinement: 0.2345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No