Information card for entry 7101548

Structure parameters

• Formula: C60 H75 F3 O21 Rh2
• Calculated formula: C60 H75 F3 O21 Rh2
• SMILES: [Rh]12345[Rh]67(OC(=[O]1)C(C)(C)COCc1cc8c(O)c(c1)Cc1cc(COCC(C(=[O]3)O)(C)C)cc(Cc3cc(COCC(C(=[O]2)O7)(C)C)cc(Cc2cc(COCC(C(=[O]6)O)(C)C)cc(C8)c2O)c3O)c1O)(OC(=[O]4)C(F)(F)F)OC(=[O]5)C.O(CC)CC
• Title of publication: Entrapment of a Dirhodium Tetracarboxylate Unit Inside the Aromatic Bowl of a Calix[4]arene: Unique Catalysts for C-H Amination
• Authors of publication: J.Du Bois; B.H.Brodsky
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 45
• a: 11.1442 ± 0.0011 Å
• b: 15.847 ± 0.0016 Å
• c: 17.7174 ± 0.0017 Å
• α: 86.286 ± 0.002°
• β: 88.553 ± 0.002°
• γ: 86.249 ± 0.002°
• Cell volume: 3115 ± 0.5 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No