Information card for entry 7109699

Structure parameters

• Formula: C58 H74 N2 O12 Rh2 S2
• Calculated formula: C58 H74 N2 O12 Rh2 S2
• SMILES: [Rh]1234([Rh]56([S](=O)(C)C)([O]=C(O1)C(Cc1cc(CC(C(=[O]2)O5)(C)C)cc(c1)C#C[C@H]1[C@H]2[C@H]5C(=O)NC[C@H]5[C@@H]1CC2)(C)C)[O]=C(O3)C(Cc1cc(CC(C(=[O]6)O4)(C)C)cc(c1)C#C[C@@H]1[C@H]2CC[C@@H]1[C@H]1C(=O)NC[C@@H]21)(C)C)[S](=O)(C)C
• Title of publication: Hydrogen-bond mediated regio- and enantioselectivity in a C-H amination reaction catalysed by a supramolecular Rh(II) complex
• Authors of publication: Thorsten Hoke; Eberhardt Herdtweck; Thorsten Bach
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8009
• a: 9.8534 ± 0.0002 Å
• b: 11.5276 ± 0.0003 Å
• c: 27.9228 ± 0.0007 Å
• α: 90°
• β: 98.7291 ± 0.0009°
• γ: 90°
• Cell volume: 3134.9 ± 0.13 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No