Information card for entry 4335277

Structure parameters

• Formula: C33 H31 I N6 O15 Pd
• Calculated formula: C33 H31 I N6 O15 Pd
• SMILES: [Pd]1(I)([N](CC[N]1(C)C)(C)C)c1c2cc(cc1Oc1cc(Oc3cccc(Oc4cc(O2)c(cc4N(=O)=O)N(=O)=O)c3O)c(cc1N(=O)=O)N(=O)=O)C(=O)OCC
• Title of publication: Organopalladium Complexes of Oxacalixarenes: Selecting the Lid for the Three-Dimensional Scaffold
• Authors of publication: Yulia Visitaev; Israel Goldberg; Arkadi Vigalok
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6779 - 6781
• a: 11.0563 ± 0.0001 Å
• b: 27.1957 ± 0.0003 Å
• c: 13.0971 ± 0.0002 Å
• α: 90°
• β: 111.581 ± 0.0005°
• γ: 90°
• Cell volume: 3662.03 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No