Information card for entry 4346443

Structure parameters

• Common name: Compound 3
• Formula: C44 H54 N2 O8 Rh2
• Calculated formula: C44 H54 N2 O8 Rh2
• SMILES: [n]1(cc(ccc1)C)[Rh]1234[O]=C5C(C)(C)Cc6cccc(c6)CC(C)(C)C(=[O]2)O[Rh]24([n]4cccc(c4)C)([O]=C(C(C)(C)Cc4cccc(c4)CC(C)(C)C(=[O]2)O3)O1)O5
• Title of publication: Axial Ligand Coordination to the C-H Amination Catalyst Rh2(esp)2: A Structural and Spectroscopic Study.
• Authors of publication: Warzecha, Evan; Berto, Timothy C.; Berry, John F.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 17
• Pages of publication: 8817 - 8824
• a: 10.2303 ± 0.0003 Å
• b: 20.4927 ± 0.0007 Å
• c: 11.1999 ± 0.0004 Å
• α: 90°
• β: 114.096 ± 0.0013°
• γ: 90°
• Cell volume: 2143.42 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No