Information card for entry 1504496

Structure parameters

• Formula: C82 H104 N21 Na O47 Pd2
• Calculated formula: C82 H104 N21 Na O47 Pd2
• SMILES: C1C[NH2][Pd]2([NH2]1)[n]1ccc(cc1)c1cc[n](cc1)C[n]1ccc(cc1)c1cc[n]([Pd]3([NH2]CC[NH2]3)[n]3ccc(cc3)c3cc[n](cc3)C[n]3ccc(c4cc[n]2cc4)cc3)cc1.O.[Na+]1([OH2])([OH2])(ON(=O)=O)(ON(=O)=O)(ON(=O)=[O]1)[OH]c1ccc(cc1)O.c1(ccc(O)cc1)O.c1(ccc(O)cc1)O.O.O.Oc1ccc(O)cc1.Oc1ccc(O)cc1.Oc1ccc(O)cc1.[O-]N(=O)=O.O=N(=O)[O-].[O-]N(=O)=O.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.N(=O)(=O)[O-]
• Title of publication: Self-assembly of 1:2 inclusion complexes between a metallocycle host and dihydroxyaromatic guests: a redox controlled complexation process.
• Authors of publication: Blanco, Víctor; Chas, Marcos; Abella, Dolores; Pía, Elena; Platas-Iglesias, Carlos; Peinador, Carlos; Quintela, José M
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 409 - 412
• a: 9.1583 ± 0.0005 Å
• b: 16.1744 ± 0.0009 Å
• c: 34.3536 ± 0.0018 Å
• α: 94.131 ± 0.001°
• β: 90.888 ± 0.001°
• γ: 103.369 ± 0.001°
• Cell volume: 4935.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.14
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No