Information card for entry 4335278

Structure parameters

• Formula: C59 H50 B F4 N8 O14 P Pd
• Calculated formula: C59 H50 B F4 N8 O14 P Pd
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([n]1ccc(cc1)N(C)C)([n]1ccc(cc1)N(C)C)c1c2Oc3c(cc(c(Oc4cccc(Oc5c(cc(c(Oc1cc(c2)C(=O)OCC)c5)N(=O)=O)N(=O)=O)c4)c3)N(=O)=O)N(=O)=O.[B](F)(F)(F)[F-]
• 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: 10.9539 ± 0.0003 Å
• b: 16.4987 ± 0.0005 Å
• c: 37.4642 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6770.7 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2153
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No