Information card for entry 4506122

Structure parameters

• Formula: C56 H48 Cl12 N4 O18 Rh2
• Calculated formula: C56 H48 Cl12 N4 O18 Rh2
• SMILES: [Rh]1234([Rh]([O]=C(O1)C(N1C(=O)c5ccccc5C1=O)(C)C)(OC(=[O]2)[C@@H](N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)C(C)(C)C)([O]=C(O3)[C@@H](N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)C(C)(C)C)(OC(=[O]4)[C@@H](N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)C(C)(C)C)[OH]CC)[OH2]
• Title of publication: Design and Synthesis of Chiral Heteroleptic Rhodium(II) Carboxylate Catalysts: Experimental Investigation of Halogen Bond Rigidification Effects in Asymmetric Cyclopropanation
• Authors of publication: Lindsay, Vincent N. G.; Charette, André B.
• Journal of publication: ACS Catalysis
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 1221
• a: 37.1893 ± 0.0005 Å
• b: 37.1893 Å
• c: 37.1893 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 51434.4 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No