Information card for entry 4335276

Structure parameters

• Formula: C50 H53 B F4 N8 O17 Pd
• Calculated formula: C50 H53 B F4 N8 O17 Pd
• SMILES: [Pd](c1c2cc(cc1Oc1cc(Oc3cccc(Oc4cc(O2)c(cc4N(=O)=O)N(=O)=O)c3)c(cc1N(=O)=O)N(=O)=O)C(=O)OCC)([n]1ccc(cc1)N(C)C)([n]1ccc(cc1)N(C)C)O[C](C)C.[B](F)(F)(F)[F-].O=C(C)C.O=C(C)C
• 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: 12.0684 ± 0.0003 Å
• b: 12.5918 ± 0.0003 Å
• c: 18.9876 ± 0.0005 Å
• α: 85.3169 ± 0.0012°
• β: 84.1275 ± 0.0015°
• γ: 71.5131 ± 0.0013°
• Cell volume: 2718.45 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No