Information card for entry 4107163

Structure parameters

• Formula: C94.7 H80.75 Br4 O11.3 Rh2
• Calculated formula: C94.7 H80.75 Br4 O11.3 Rh2
• SMILES: Brc1ccc([C@]2(C3=[O][Rh]456([O](CC)CC)OC([C@@]7(C(C7)(c7ccccc7)c7ccccc7)c7ccc(Br)cc7)=[O][Rh]6([O](CC)CC)(O3)([O]=C([C@@]3(C(C3)(c3ccccc3)c3ccccc3)c3ccc(Br)cc3)O4)OC([C@]3(CC3(c3ccccc3)c3ccccc3)c3ccc(Br)cc3)=[O]5)CC2(c2ccccc2)c2ccccc2)cc1.O.O
• Title of publication: D2-Symmetric Dirhodium Catalyst Derived from a 1,2,2-Triarylcyclopropanecarboxylate Ligand: Design, Synthesis and Application
• Authors of publication: Changming Qin; Vyacheslav Boyarskikh; Jørn H. Hansen; Kenneth I. Hardcastle; Djamaladdin G. Musaev; Huw M. L. Davies
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 19198 - 19204
• a: 18.169 ± 0.0005 Å
• b: 21.4934 ± 0.0006 Å
• c: 24.074 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9401.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No