Information card for entry 4335273

Structure parameters

• Formula: C43 H47 B F4 N8 O17 Pd
• Calculated formula: C43 H47 B F4 N8 O17 Pd
• SMILES: [Pd]1([n]2ccncc2)(c2c3cc(cc2Oc2cc(c(cc2N(=O)=O)N(=O)=O)Oc2cccc(c2O)Oc2c(cc(c(c2)O3)N(=O)=O)N(=O)=O)C(=O)OCC)[N](CC[N]1(C)C)(C)C.[B](F)(F)(F)[F-].C(=O)(C)C.C(=O)(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: 11.463 ± 0.0003 Å
• b: 15.9269 ± 0.0005 Å
• c: 27.2301 ± 0.0007 Å
• α: 90°
• β: 97.0868 ± 0.0018°
• γ: 90°
• Cell volume: 4933.4 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0896
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No