Information card for entry 7101549

Structure parameters

• Formula: C60 H76 O22 Rh2
• Calculated formula: C60 H76 O22 Rh2
• SMILES: [Rh]12345[Rh]67(OC(=[O]1)C)([O]=C(O2)C)OC(=[O]3)C(C)(C)COCc1cc2c(O)c(c1)Cc1c(O)c(cc(COCC(C(=[O]5)O)(C)C)c1)Cc1c(O)c(cc(COCC(C(O4)=[O]6)(C)C)c1)Cc1c(O)c(cc(COCC(C(=[O]7)O)(C)C)c1)C2.C(=O)(C)OCC
• 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: 20.989 ± 0.003 Å
• b: 19.577 ± 0.003 Å
• c: 29.775 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12235 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1255
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No